Cited by 652CO2 Reduction Techniques and CatalystsAdvanced Photocatalysis TechniquesCatalysts for Methane Reforming

The DOI matches its Crossref record; 279 of the 279 references it cites were found in a registry or an index.

Theoretical Insights into Heterogeneous (Photo)electrochemical CO2Reduction

Xu, Shenzhen, Carter, Emily A.·2019·Chemical Reviews

Open this paper in CoChat — free account

Abstract

Electrochemical and photoelectrochemical CO 2 reduction technologies offer the promise of zero-carbon-emission renewable fuels needed for heavy-duty transportation. However, the inert nature of the CO 2 molecule poses a fundamental challenge that must be overcome before efficient (photo)electrochemical CO 2 reduction at scale will be achieved. Optimal catalysts exhibit enduring stability, fast kinetics, high selectivity, and low manufacturing cost. Identifying catalytic mechanisms of CO 2 reduction in (photo)electrochemical systems could accelerate design of efficient catalysts. In recent decades, numerous theoretical studies have contributed to our understanding of CO 2 reduction pathways and identifying rate-limiting steps. Although a significant body of work exists regarding homogeneous electrocatalysis for CO 2 reduction, this review focuses specifically on the theory of heterogeneous (photo)electrochemical reduction. We first give an overview of the relevant thermodynamics and semiconductor physics. We then introduce important, widely used theoretical techniques and modeling approaches to catalysis. Recent progress in elucidating mechanisms of heterogeneous (photo)electrochemical CO 2 reduction is discussed through the lens of two experimental systems: pyridine (Py)-catalyzed CO 2 (photo)electrochemical reduction at p-GaP photoelectrodes and electrochemical CO 2 reduction at Cu electrodes. We close by proposing strategies and principles for the future design of (photo)electrochemical catalysts to improve the selectivity and reaction kinetics of CO 2 reduction.

Integrity signals

Registry

Crossref · 10.1021/acs.chemrev.8b00481

Cites

279 of 279 references verified0 citation errors · 0 not checkable

Statistics

Recomputing p-values needs the paper’s full text.

Claims the paper makes

This paper’s full text isn’t openly available, so its claims and self-check weren’t run. The registry and citation checks still apply.

Claims other papers make about this one

Each is checked against this paper’s own text: does it say what the citing paper says it does?

Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Computational Materials Science · doi:10.1016/0927-0256(96)00008-0 · Cited by 76,871
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Grimme, S., Antony, J., Ehrlich, S., & Krieg, H. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3382344 · Cited by 59,686
Inhomogeneous Electron Gas
Hohenberg, P., & Kohn, W. (1964) · Physical Review · doi:10.1103/physrev.136.b864 · Cited by 53,541
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
Grimme, S. (2006) · Journal of Computational Chemistry · doi:10.1002/jcc.20495 · Cited by 31,214
Accurate and simple analytic representation of the electron-gas correlation energy
Perdew, J. P., & Wang, Y. (1992) · Physical review. B, Condensed matter · doi:10.1103/physrevb.45.13244 · Cited by 25,265
Canonical dynamics: Equilibrium phase-space distributions
Hoover, W. G. (1985) · Physical Review A · doi:10.1103/physreva.31.1695 · Cited by 23,852
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., & Fiolhais, C. (1992) · Physical review. B, Condensed matter · doi:10.1103/physrevb.46.6671 · Cited by 22,459
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
Henkelman, G., Uberuaga, B. P., & Jónsson, H. (2000) · The Journal of Chemical Physics · doi:10.1063/1.1329672 · Cited by 21,786
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Hybrid functionals based on a screened Coulomb potential
Heyd, J., Scuseria, G. E., & Ernzerhof, M. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1564060 · Cited by 19,629
van der Waals Volumes and Radii
Bondì, A. (1964) · The Journal of Physical Chemistry · doi:10.1021/j100785a001 · Cited by 19,375
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
Marenich, A. V., Cramer, C. J., & Truhlar, D. G. (2009) · The Journal of Physical Chemistry B · doi:10.1021/jp810292n · Cited by 18,133
Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., & Fiolhais, C. (1993) · Physical review. B, Condensed matter · doi:10.1103/physrevb.48.4978.2 · Cited by 17,150
Quantum Mechanical Continuum Solvation Models
Tomasi, J., Mennucci, B., & Cammi, R. (2005) · Chemical Reviews · doi:10.1021/cr9904009 · Cited by 17,112
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
Dudarev, S. L., Botton, G. A., Savrasov, S. Y., Humphreys, C. J., & Sutton, A. P. (1998) · Physical review. B, Condensed matter · doi:10.1103/physrevb.57.1505 · Cited by 15,260
Detailed Balance Limit of Efficiency of p-n Junction Solar Cells
Shockley, W., & Queisser, H. J. (1961) · Journal of Applied Physics · doi:10.1063/1.1736034 · Cited by 13,296
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
Nørskov, J. K., Rossmeisl, J., Logadottir, A., Lindqvist, L., Kitchin, J. R., Bligaard, T., & Jónsson, H. (2004) · The Journal of Physical Chemistry B · doi:10.1021/jp047349j · Cited by 13,153
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
Barone, V., & Cossi, M. (1998) · The Journal of Physical Chemistry A · doi:10.1021/jp9716997 · Cited by 10,176
A molecular dynamics method for simulations in the canonical ensemble
Nosé, S. (1984) · Molecular Physics · doi:10.1080/00268978400101201 · Cited by 10,049
COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
Klamt, A., & Schüürmann, G. (1993) · Journal of the Chemical Society Perkin Transactions 2 · doi:10.1039/p29930000799 · Cited by 9,449
Solar Water Splitting Cells
Walter, M. G., Warren, E. L., McKone, J. R., Boettcher, S. W., Mi, Q., Santori, E. A., & Lewis, N. S. (2010) · Chemical Reviews · doi:10.1021/cr1002326 · Cited by 9,388
Density-Functional Theory for Time-Dependent Systems
Runge, E., & Gross, E. K. U. (1984) · Physical Review Letters · doi:10.1103/physrevlett.52.997 · Cited by 8,914
Ab initio molecular dynamics for open-shell transition metals
Kresse, G., & Häfner, J. (1993) · Physical review. B, Condensed matter · doi:10.1103/physrevb.48.13115 · Cited by 8,387
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
Hammer, B., Hansen, L. B., & Nørskov, J. K. (1999) · Physical Review B · doi:10.1103/physrevb.59.7413 · Cited by 8,270
Band theory and Mott insulators: Hubbard U instead of Stoner I
Anisimov, V. I., Zaanen, J., & Andersen, O. K. (1991) · Physical review. B, Condensed matter · doi:10.1103/physrevb.44.943 · Cited by 7,492
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
Georges, A., Kotliar, G., Krauth, W., & Rozenberg, M. J. (1996) · Reviews of Modern Physics · doi:10.1103/revmodphys.68.13 · Cited by 6,901
Rationale for mixing exact exchange with density functional approximations
Perdew, J. P., Ernzerhof, M., & Burke, K. (1996) · The Journal of Chemical Physics · doi:10.1063/1.472933 · Cited by 6,705
Escaping free-energy minima
Laio, A., & Parrinello, M. (2002) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.202427399 · Cited by 5,626
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
Ernzerhof, M., & Scuseria, G. E. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478401 · Cited by 5,574
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
Hedin, L. (1965) · Physical Review · doi:10.1103/physrev.139.a796 · Cited by 5,561
New Developments in Molecular Orbital Theory
Roothaan, C. (1951) · Reviews of Modern Physics · doi:10.1103/revmodphys.23.69 · Cited by 4,469
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
Hybertsen, M. S., & Louie, S. G. (1986) · Physical Review B · doi:10.1103/physrevb.34.5390 · Cited by 3,963
Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme.
Warshel, A., & Levitt, M. (1976) · Journal of Molecular Biology · doi:10.1016/0022-2836(76)90311-9 · Cited by 3,821
How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels
Peterson, A. A., Abild-Pedersen, F., Studt, F., Rossmeisl, J., & Nørskov, J. K. (2010) · Energy & Environmental Science · doi:10.1039/c0ee00071j · Cited by 3,784
Linear response approach to the calculation of the effective interaction parameters in the LDA + U method
Cococcioni, M., & de Gironcoli, S. (2005) · Physical Review B · doi:10.1103/physrevb.71.035105 · Cited by 3,699
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
Mathew, K., Sundararaman, R., Letchworth-Weaver, K., Arias, T. A., & Hennig, R. G. (2014) · The Journal of Chemical Physics · doi:10.1063/1.4865107 · Cited by 3,196
Periodic boundary conditions in ab initio calculations
Makov, G., & Payne, M. C. (1995) · Physical review. B, Condensed matter · doi:10.1103/physrevb.51.4014 · Cited by 3,028
Photocatalytic Reduction of CO 2 on TiO 2 and Other Semiconductors
Habisreutinger, S. N., Schmidt‐Mende, L., & Stolarczyk, J. K. (2013) · Angewandte Chemie International Edition · doi:10.1002/anie.201207199 · Cited by 3,026
Photoelectrocatalytic reduction of carbon dioxide in aqueous suspensions of semiconductor powders
Inoue, T., Fujishima, A., Konishi, S., & Honda, K. (1979) · Nature · doi:10.1038/277637a0 · Cited by 2,922
LI. A contribution to the theory of electrocapillarity
Chapman, D. L. (1913) · The London Edinburgh and Dublin Philosophical Magazine and Journal of Science · doi:10.1080/14786440408634187 · Cited by 2,833
Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction
Kulkarni, A. R., Siahrostami, S., Patel, A. M., & Nørskov, J. K. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00488 · Cited by 2,772
QM/MM Methods for Biomolecular Systems
Senn, H. M., & Thiel, W. (2009) · Angewandte Chemie International Edition · doi:10.1002/anie.200802019 · Cited by 2,752
The Active Site of Methanol Synthesis over Cu/ZnO/Al 2 O 3 Industrial Catalysts
Behrens, M., Studt, F., Kasatkin, I., Kühl, S., Hävecker, M., Abild‐Pedersen, F., Zander, S., Girgsdies, F., Kurr, P., Kniep, B.-L., et al. (2012) · Science · doi:10.1126/science.1219831 · Cited by 2,718
A Relativistic Equation for Bound-State Problems
Salpeter, E. E., & Bethe, H. A. (1951) · Physical Review · doi:10.1103/physrev.84.1232 · Cited by 2,682
Density functional theory in surface chemistry and catalysis
Nørskov, J. K., Abild‐Pedersen, F., Studt, F., & Bligaard, T. (2011) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1006652108 · Cited by 2,662
Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
Perdew, J. P., & Levy, M. (1983) · Physical Review Letters · doi:10.1103/physrevlett.51.1884 · Cited by 2,597
Challenges for Density Functional Theory
Cohen, A. J., Mori‐Sánchez, P., & Yang, W. (2011) · Chemical Reviews · doi:10.1021/cr200107z · Cited by 2,587
Insights into Current Limitations of Density Functional Theory
Cohen, A. J., Mori-Sánchez, P., & Yang, W. (2008) · Science · doi:10.1126/science.1158722 · Cited by 2,527
Management of singlet and triplet excitons for efficient white organic light-emitting devices
Sun, Y., Giebink, N. C., Kanno, H., Ma, B., Thompson, M. E., & Forrest, S. R. (2006) · Nature · doi:10.1038/nature04645 · Cited by 2,331
Inorganic Materials as Catalysts for Photochemical Splitting of Water
Osterloh, F. E. (2007) · Chemistry of Materials · doi:10.1021/cm7024203 · Cited by 2,178
Electrocatalytic process of CO selectivity in electrochemical reduction of CO2 at metal electrodes in aqueous media
Hori, Y., Wakebe, H., Tsukamoto, T., & Koga, O. (1994) · Electrochimica Acta · doi:10.1016/0013-4686(94)85172-7 · Cited by 2,140
Explaining the Enhanced Photocatalytic Activity of Degussa P25 Mixed-Phase TiO 2 Using EPR
Hurum, D. C., Agrios, A. G., Gray, K. A., Rajh, T., & Thurnauer, M. C. (2003) · The Journal of Physical Chemistry B · doi:10.1021/jp0273934 · Cited by 2,015
A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
Field, M., Bash, P., & Karplus, M. (1990) · Journal of Computational Chemistry · doi:10.1002/jcc.540110605 · Cited by 1,972
Electrochemical CO2 Reduction on Metal Electrodes
Hori, Y. (2008) · Springer eBooks · doi:10.1007/978-0-387-49489-0_3 · Cited by 1,882
Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study
Milman, V., Winkler, B., White, J. A., Pickard, C. J., Payne, M. C., Akhmatskaya, E. V., & Nobes, R. H. (2000) · International Journal of Quantum Chemistry · doi:10.1002/(sici)1097-461x(2000)77:5 · Cited by 1,751
Electroreduction of carbon monoxide to liquid fuel on oxide-derived nanocrystalline copper
Li, C. W., Ciston, J., & Kanan, M. W. (2014) · Nature · doi:10.1038/nature13249 · Cited by 1,728
Density functional calculations of molecular bond energies
Becke, A. D. (1986) · The Journal of Chemical Physics · doi:10.1063/1.450025 · Cited by 1,714
Light-Driven Heterogeneous Reduction of Carbon Dioxide: Photocatalysts and Photoelectrodes
White, J. L., Baruch, M. F., Pander, J. E., Hu, Y., Fortmeyer, I. C., Park, J. E., Zhang, T., Liao, K., Gu, J. H., Yan, Y. S., et al. (2015) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00370 · Cited by 1,698
Density functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,672
Activity Descriptors for CO 2 Electroreduction to Methane on Transition-Metal Catalysts
Peterson, A. A., & Nørskov, J. K. (2012) · The Journal of Physical Chemistry Letters · doi:10.1021/jz201461p · Cited by 1,667
Formation of hydrocarbons in the electrochemical reduction of carbon dioxide at a copper electrode in aqueous solution
Hori, Y., Murata, A., & Takahashi, R. (1989) · Journal of the Chemical Society Faraday Transactions 1 Physical Chemistry in Condensed Phases · doi:10.1039/f19898502309 · Cited by 1,644
Sur la constitution de la charge électrique à la surface d'un électrolyte
Gouy, M. (1910) · Journal de Physique Théorique et Appliquée · doi:10.1051/jphystap:019100090045700 · Cited by 1,624
Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations
Freysoldt, C., Neugebauer, J., & de Walle, C. G. V. (2009) · Physical Review Letters · doi:10.1103/physrevlett.102.016402 · Cited by 1,608
Materials for solar fuels and chemicals
Montoya, J. H., Seitz, L. C., Chakthranont, P., Vojvodić, A., Jaramillo, T. F., & Nørskov, J. K. (2016) · Nature Materials · doi:10.1038/nmat4778 · Cited by 1,589
Toward Solar Fuels: Photocatalytic Conversion of Carbon Dioxide to Hydrocarbons
Roy, S. C., Varghese, O. K., Paulose, M., & Grimes, C. A. (2010) · ACS Nano · doi:10.1021/nn9015423 · Cited by 1,528
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
Wellendorff, J., Lundgaard, K. T., Møgelhøj, A., Petzold, V., Landis, D. D., Nørskov, J. K., Bligaard, T., & Jacobsen, K. W. (2012) · Physical Review B · doi:10.1103/physrevb.85.235149 · Cited by 1,471
Universality in Heterogeneous Catalysis
Nørskov, J. K., Bligaard, T., Logadóttir, Á., Bahn, S. R., Hansen, L. B., Bollinger, M. V., Bengaard, H. S., Hammer, B., Šljivančanin, Ž., Mavrikakis, M., et al. (2002) · Journal of Catalysis · doi:10.1006/jcat.2002.3615 · Cited by 1,408
Production of CO and CH4 in electrochemical reduction of CO2 at metal electrodes in aqueous hydrogencarbonate solution
Hori, Y., Kikuchi, K., & Suzuki, S. (1985) · Chemistry Letters · doi:10.1246/cl.1985.1695 · Cited by 1,401
Recent Advances in Heterogeneous Photocatalytic CO 2 Conversion to Solar Fuels
Li, K., Peng, B., & Peng, T. (2016) · ACS Catalysis · doi:10.1021/acscatal.6b02089 · Cited by 1,355
Tuning Selectivity of CO2 Hydrogenation Reactions at the Metal/Oxide Interface
Kattel, S. P., Liu, P., & Chen, J. G. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.7b05362 · Cited by 1,283
Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations
Skúlason, E., Tripkovic, V., Björketun, M. E., Gudmundsdóttir, S., Karlberg, G., Rossmeisl, J., Bligaard, T., Jónsson, H., & Nørskov, J. K. (2010) · The Journal of Physical Chemistry C · doi:10.1021/jp1048887 · Cited by 1,271
Universal alignment of hydrogen levels in semiconductors, insulators and solutions
de Walle, C. G. V., & Neugebauer, J. (2003) · Nature · doi:10.1038/nature01665 · Cited by 1,252
Promoter Effects of Alkali Metal Cations on the Electrochemical Reduction of Carbon Dioxide
Resasco, J., Chen, L. D., Clark, E. L., Tsai, C., Hahn, C., Jaramillo, T. F., Chan, K., & Bell, A. T. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.7b06765 · Cited by 1,229
Dopant-induced electron localization drives CO2 reduction to C2 hydrocarbons
Zhou, Y., Che, F., Liu, M., Zou, C., Liang, Z., De Luna, P., Yuan, H., Li, J., Wang, Z., Xie, H., et al. (2018) · Nature Chemistry · doi:10.1038/s41557-018-0092-x · Cited by 1,171
Semiconductor-based photocatalysts and photoelectrochemical cells for solar fuel generation: a review
Li, J., & Wu, N. (2014) · Catalysis Science & Technology · doi:10.1039/c4cy00974f · Cited by 1,087
Constrained reaction coordinate dynamics for the simulation of rare events
Carter, E. A., Ciccotti, G., Hynes, J. T., & Kapral, R. (1989) · Chemical Physics Letters · doi:10.1016/s0009-2614(89)87314-2 · Cited by 1,023
Self-citation
Photoelectrochemical reduction of aqueous carbon dioxide on p-type gallium phosphide in liquid junction solar cells
Halmann, M. M. (1978) · Nature · doi:10.1038/275115a0 · Cited by 1,017
High-Rate Solar Photocatalytic Conversion of CO2 and Water Vapor to Hydrocarbon Fuels
Varghese, O. K., Paulose, M., LaTempa, T. J., & Grimes, C. A. (2009) · Nano Letters · doi:10.1021/nl803258p · Cited by 1,008
Quasiparticle Self-Consistent G W Theory
van Schilfgaarde, M., Kotani, T., & Faleev, S. V. (2006) · Physical Review Letters · doi:10.1103/physrevlett.96.226402 · Cited by 997
Hydrolysis of Electrolyte Cations Enhances the Electrochemical Reduction of CO 2 over Ag and Cu
Singh, M. R., Kwon, Y., Lum, Y., Ager, J. W., & Bell, A. T. (2016) · Journal of the American Chemical Society · doi:10.1021/jacs.6b07612 · Cited by 985
Self-consistent G W calculations for semiconductors and insulators
Shishkin, M., & Kresse, G. (2007) · Physical Review B · doi:10.1103/physrevb.75.235102 · Cited by 971
Free energy from constrained molecular dynamics
Sprik, M., & Ciccotti, G. (1998) · The Journal of Chemical Physics · doi:10.1063/1.477419 · Cited by 950
Selectivity of CO 2 Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps
Nie, X., Esopi, M. R., Janik, M. J., & Asthagiri, A. (2013) · Angewandte Chemie International Edition · doi:10.1002/anie.201208320 · Cited by 946
Theoretical Considerations on the Electroreduction of CO to C 2 Species on Cu(100) Electrodes
Calle‐Vallejo, F., & Koper, M. T. M. (2013) · Angewandte Chemie International Edition · doi:10.1002/anie.201301470 · Cited by 941
Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode
Skúlason, E., Karlberg, G. S., Rossmeisl, J., Bligaard, T., Greeley, J., Jónsson, H., & Nørskov, J. K. (2007) · Physical Chemistry Chemical Physics · doi:10.1039/b700099e · Cited by 931
Selective Electrochemical Reduction of Carbon Dioxide to Ethylene and Ethanol on Copper(I) Oxide Catalysts
Ren, D., Deng, Y., Handoko, A. D., Chen, C. S., Malkhandi, S., & Yeo, B. S. (2015) · ACS Catalysis · doi:10.1021/cs502128q · Cited by 930
Synthesis, Characterization, Electronic Structure, and Photocatalytic Activity of Nitrogen-Doped TiO 2 Nanocatalyst
Sathish, M., Viswanathan, B., Viswanath, R. P., & Gopinath, C. S. (2005) · Chemistry of Materials · doi:10.1021/cm052047v · Cited by 917
Surface chemistry of carbon dioxide
Freund, H. ‐., & Roberts, M. W. (1996) · Surface Science Reports · doi:10.1016/s0167-5729(96)00007-6 · Cited by 903
Theoretical Insights into a CO Dimerization Mechanism in CO 2 Electroreduction
Montoya, J. H., Shi, C., Chan, K., & Nørskov, J. K. (2015) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.5b00722 · Cited by 872
Understanding trends in electrochemical carbon dioxide reduction rates
Liu, X., Xiao, J., Peng, H., Hong, X., Chan, K., & Nørskov, J. K. (2017) · Nature Communications · doi:10.1038/ncomms15438 · Cited by 823
Subnanometre platinum clusters as highly active and selective catalysts for the oxidative dehydrogenation of propane
Vajda, Š., Pellin, M. J., Greeley, J., Marshall, C. L., Curtiss, L. A., Ballentine, G., Elam, J. W., Catillon-Mucherie, S., Redfern, P. C., Mehmood, F., et al. (2009) · Nature Materials · doi:10.1038/nmat2384 · Cited by 819
Electrochemical Reduction of CO at a Copper Electrode
Hori, Y., Takahashi, R., Yoshinami, Y., & Murata, A. (1997) · The Journal of Physical Chemistry B · doi:10.1021/jp970284i · Cited by 818
Electrochemical reduction of carbon dioxide at various series of copper single crystal electrodes
Hori, Y., Takahashi, I., Koga, O., & Hoshi, N. (2003) · Journal of Molecular Catalysis A Chemical · doi:10.1016/s1381-1169(03)00016-5 · Cited by 762
First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach
Otani, M., & Sugino, O. (2006) · Physical Review B · doi:10.1103/physrevb.73.115407 · Cited by 746
Photoinduced activation of CO2 on Ti-based heterogeneous catalysts: Current state, chemical physics-based insights and outlook
Indrakanti, V. P., Kubicki, J. D., & Schobert, H. H. (2009) · Energy & Environmental Science · doi:10.1039/b822176f · Cited by 736
Selective Solar-Driven Reduction of CO2 to Methanol Using a Catalyzed p-GaP Based Photoelectrochemical Cell
Barton, E. E., Rampulla, D. M., & Bocarsly, A. B. (2008) · Journal of the American Chemical Society · doi:10.1021/ja0776327 · Cited by 732
Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO 2 : New Theoretical Insights from an Improved Electrochemical Model
Goodpaster, J. D., Bell, A. T., & Head-Gordon, M. (2016) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.6b00358 · Cited by 702
Electric Field Effects in Electrochemical CO 2 Reduction
Chen, L. D., Urushihara, M., Chan, K., & Nørskov, J. K. (2016) · ACS Catalysis · doi:10.1021/acscatal.6b02299 · Cited by 702
Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K
Cheng, T., Xiao, H. Y., & Goddard, W. A. (2017) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1612106114 · Cited by 690
Density Functional Theory: A Practical Introduction
Sholl, D. S., & Steckel, J. A. (2009) · doi:10.1002/9780470447710 · Cited by 688
Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard U Approach
Kulik, H. J., Cococcioni, M., Scherlis, D. A., & Marzari, N. (2006) · Physical Review Letters · doi:10.1103/physrevlett.97.103001 · Cited by 670
PRODUCTION OF METHANE AND ETHYLENE IN ELECTROCHEMICAL REDUCTION OF CARBON DIOXIDE AT COPPER ELECTRODE IN AQUEOUS HYDROGENCARBONATE SOLUTION
Hori, Y., Kikuchi, K., Murata, A., & Suzuki, S. (1986) · Chemistry Letters · doi:10.1246/cl.1986.897 · Cited by 668
Standard potentials in aqueous solutions
Zuman, P. (1986) · Microchemical Journal · doi:10.1016/0026-265x(86)90041-x · Cited by 654
Cu metal embedded in oxidized matrix catalyst to promote CO 2 activation and CO dimerization for electrochemical reduction of CO 2
Xiao, H. Y., Goddard, W. A., Cheng, T., & Liu, Y. (2017) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1702405114 · Cited by 638
CO 2 conversion by reverse water gas shift catalysis: comparison of catalysts, mechanisms and their consequences for CO 2 conversion to liquid fuels
Daza, Y. A., & Kuhn, J. N. (2016) · RSC Advances · doi:10.1039/c6ra05414e · Cited by 626
The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations
Tripković, V., Skúlason, E., Siahrostami, S., Nørskov, J. K., & Rossmeisl, J. (2010) · Electrochimica Acta · doi:10.1016/j.electacta.2010.02.056 · Cited by 602
Fundamental Concepts in Heterogeneous Catalysis
Nørskov, J. K., Studt, F., Abild‐Pedersen, F., & Bligaard, T. (2014) · Wiley eBooks · doi:10.1002/9781118892114 · Cited by 598
Band theory of insulating transition-metal monoxides: Band-structure calculations
Terakura, K., Oguchi, T., Williams, A. R., & Kübler, J. (1984) · Physical review. B, Condensed matter · doi:10.1103/physrevb.30.4734 · Cited by 584
Structural, Electronic, and Impurity‐Doping Effects in Nanoscale Chemistry: Supported Gold Nanoclusters
Häkkinen, H., Abbet, S., Sanchez, A., Heiz, U., & Landman, U. (2003) · Angewandte Chemie International Edition · doi:10.1002/anie.200390334 · Cited by 573
First principles reaction modeling of the electrochemical interface: Consideration and calculation of a tunable surface potential from atomic and electronic structure
Taylor, C. D., Wasileski, S. A., Filhol, J., & Neurock, M. (2006) · Physical Review B · doi:10.1103/physrevb.73.165402 · Cited by 557
Using a One-Electron Shuttle for the Multielectron Reduction of CO2 to Methanol: Kinetic, Mechanistic, and Structural Insights
Cole, E. B., Lakkaraju, P. S., Rampulla, D. M., Morris, A. J., Abelev, E., & Bocarsly, A. B. (2010) · Journal of the American Chemical Society · doi:10.1021/ja1023496 · Cited by 557
All-Electron Self-Consistent GW Approximation: Application to Si, MnO, and NiO
Faleev, S. V., van Schilfgaarde, M., & Kotani, T. (2004) · Physical Review Letters · doi:10.1103/physrevlett.93.126406 · Cited by 555
The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method
Leslie, M., & Gillan, N. J. (1985) · Journal of Physics C Solid State Physics · doi:10.1088/0022-3719/18/5/005 · Cited by 554
Electrochemical CO 2 reduction on Cu 2 O-derived copper nanoparticles: controlling the catalytic selectivity of hydrocarbons
Kaş, R., Kortlever, R., Milbrat, A., Koper, M. T. M., Mul, G., & Baltrušaitis, J. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c4cp01520g · Cited by 550
Product Selectivity Affected by Cationic Species in Electrochemical Reduction of CO2 and CO at a Cu Electrode
Murata, A., & Hori, Y. (1991) · Bulletin of the Chemical Society of Japan · doi:10.1246/bcsj.64.123 · Cited by 544
A review of methods for the calculation of solution free energies and the modelling of systems in solution
Skyner, R., McDonagh, J. L., Groom, C. R., van Mourik, T., & Mitchell, J. B. O. (2015) · Physical Chemistry Chemical Physics · doi:10.1039/c5cp00288e · Cited by 539
Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111)
Xiao, H. Y., Cheng, T., Goddard, W. A., & Sundararaman, R. (2015) · Journal of the American Chemical Society · doi:10.1021/jacs.5b11390 · Cited by 531
Electrostatic interactions between charged defects in supercells
Freysoldt, C., Neugebauer, J., & de Walle, C. G. V. (2010) · physica status solidi (b) · doi:10.1002/pssb.201046289 · Cited by 529
Subsurface oxide plays a critical role in CO 2 activation by Cu(111) surfaces to form chemisorbed CO 2 , the first step in reduction of CO 2
Favaro, M., Xiao, H. Y., Cheng, T., Goddard, W. A., Yano, J., & Crumlin, E. J. (2017) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1701405114 · Cited by 527
Molecular dynamics simulation of rigid molecules
Ciccotti, G., & Ryckaert, J.-P. (1986) · Computer Physics Reports · doi:10.1016/0167-7977(86)90022-5 · Cited by 518
Reaction mechanisms of CO2 electrochemical reduction on Cu(111) determined with density functional theory
Nie, X., Luo, W., Janik, M. J., & Asthagiri, A. (2014) · Journal of Catalysis · doi:10.1016/j.jcat.2014.01.013 · Cited by 513
The electronic structure effect in heterogeneous catalysis
Nilsson, A., Pettersson, L. G. M., Hammer, B., Bligaard, T., Christensen, C. H., & Nørskov, J. K. (2005) · Catalysis Letters · doi:10.1007/s10562-004-3434-9 · Cited by 500
Exact Coulomb cutoff technique for supercell calculations
Rozzi, C. A., Varsano, D., Marini, A., Gross, E. K. U., & Rubio, Á. (2006) · Physical Review B · doi:10.1103/physrevb.73.205119 · Cited by 497
Direct View at Excess Electrons in TiO 2 Rutile and Anatase
Setvín, M., Franchini, C., Hao, X., Schmid, M., Janotti, A., Kaltak, M., de Walle, C. G. V., Kresse, G., & Diebold, U. (2014) · Physical Review Letters · doi:10.1103/physrevlett.113.086402 · Cited by 491
Electrochemical Barriers Made Simple
Chan, K., & Nørskov, J. K. (2015) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.5b01043 · Cited by 486
Co 3 O 4 Hexagonal Platelets with Controllable Facets Enabling Highly Efficient Visible‐Light Photocatalytic Reduction of CO 2
Gao, C., Meng, Q., Zhao, K., Yin, H., Wang, D., Guo, J. M., Zhao, S., Chang, L., He, M., Li, Q., et al. (2016) · Advanced Materials · doi:10.1002/adma.201601387 · Cited by 477
Photocatalytic reduction of CO2 with H2O on various titanium oxide catalysts
Anpo, M., Yamashita, H., Ichihashi, Y., & Ehara, S. (1995) · Journal of Electroanalytical Chemistry · doi:10.1016/0022-0728(95)04141-a · Cited by 464
First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes
Toroker, M. C., Kanan, D. K., Alidoust, N., Bendavid, L. I., Liao, P., & Carter, E. A. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c1cp22128k · Cited by 461
Self-citation
Role of Water and Carbonates in Photocatalytic Transformation of CO2 to CH4 on Titania
Dimitrijević, N. M., Vijayan, B. K., Poluektov, O. G., Rajh, T., Gray, K. A., He, H., & Zapol, P. (2011) · Journal of the American Chemical Society · doi:10.1021/ja108791u · Cited by 455
Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water
Cheng, T., Xiao, H., & Goddard, W. A. (2016) · Journal of the American Chemical Society · doi:10.1021/jacs.6b08534 · Cited by 453
Insights into CC Coupling in CO 2 Electroreduction on Copper Electrodes
Montoya, J. H., Peterson, A. A., & Nørskov, J. K. (2013) · ChemCatChem · doi:10.1002/cctc.201200564 · Cited by 443
An improved d-band model of the catalytic activity of magnetic transition metal surfaces
Bhattacharjee, S., Waghmare, U. V., & Lee, S. (2016) · Scientific Reports · doi:10.1038/srep35916 · Cited by 438
Theoretical Insight into the Trends that Guide the Electrochemical Reduction of Carbon Dioxide to Formic Acid
Yoo, J. S., Christensen, R., Vegge, T., Nørskov, J. K., & Studt, F. (2015) · ChemSusChem · doi:10.1002/cssc.201501197 · Cited by 436
Progress and Challenges in the Calculation of Electronic Excited States
González, L., Escudero, D., & Serrano‐Andrés, L. (2011) · ChemPhysChem · doi:10.1002/cphc.201100200 · Cited by 431
Modeling the electrified solid–liquid interface
Rossmeisl, J., Skúlason, E., Björketun, M. E., Tripković, V., & Nørskov, J. K. (2008) · Chemical Physics Letters · doi:10.1016/j.cplett.2008.10.024 · Cited by 421
Structure- and Potential-Dependent Cation Effects on CO Reduction at Copper Single-Crystal Electrodes
Pérez‐Gallent, E., Marcandalli, G., Figueiredo, M. C., Calle‐Vallejo, F., & Koper, M. T. M. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.7b10142 · Cited by 416
The influence of pH on the reduction of CO and CO2 to hydrocarbons on copper electrodes
Schouten, K. J. P., Pérez‐Gallent, E., & Koper, M. T. M. (2013) · Journal of Electroanalytical Chemistry · doi:10.1016/j.jelechem.2013.08.033 · Cited by 414
Stability of Residual Oxides in Oxide‐Derived Copper Catalysts for Electrochemical CO2 Reduction Investigated with 18O Labeling
Lum, Y., & Ager, J. W. (2018) · Angewandte Chemie International Edition · doi:10.1002/anie.201710590 · Cited by 410
Computing Redox Potentials in Solution: Density Functional Theory as A Tool for Rational Design of Redox Agents
Baik, M., & Friesner, R. A. (2002) · The Journal of Physical Chemistry A · doi:10.1021/jp025853n · Cited by 404
Heterogeneous catalytic conversion of CO 2 : a comprehensive theoretical review
Li, Y., Chan, S. H., & Sun, Q. (2015) · Nanoscale · doi:10.1039/c5nr00092k · Cited by 400
Electronic Structure Effects in Transition Metal Surface Chemistry
Vojvodić, A., Nørskov, J. K., & Abild‐Pedersen, F. (2013) · Topics in Catalysis · doi:10.1007/s11244-013-0159-2 · Cited by 396
Electrochemical reduction of carbon dioxide on flat metallic cathodes
Jitaru, M., Löwy, D. A., Toma, M., Toma, B. C., & Oniciu, L. (1997) · Journal of Applied Electrochemistry · doi:10.1023/a:1018441316386 · Cited by 388
Copper-zinc oxide-alumina methanol catalysts revisited
Bart, J. C. J., & Sneeden, R. P. A. (1987) · Catalysis Today · doi:10.1016/0920-5861(87)80001-9 · Cited by 382
Reformulation of the LDA+U method for a local-orbital basis
Pickett, W. E., Erwin, S. C., & Ethridge, E. C. (1998) · Physical review. B, Condensed matter · doi:10.1103/physrevb.58.1201 · Cited by 382
Electrochemical and Surface Studies of Carbon Dioxide Reduction to Methane and Ethylene at Copper Electrodes in Aqueous Solutions
DeWulf, D. W., Jin, T., & Bard, A. J. (1989) · Journal of The Electrochemical Society · doi:10.1149/1.2096993 · Cited by 372
Semiconductor Nanowires for Artificial Photosynthesis
Liu, C., Dasgupta, N. P., & Yang, P. (2013) · Chemistry of Materials · doi:10.1021/cm4023198 · Cited by 368
Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
Mosey, N. J., Liao, P., & Carter, E. A. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2943142 · Cited by 364
Self-citation
Optimizing C–C Coupling on Oxide-Derived Copper Catalysts for Electrochemical CO2 Reduction
Lum, Y., Yue, B., Lobaccaro, P., Bell, A. T., & Ager, J. W. (2017) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.7b03673 · Cited by 356
Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge
Letchworth-Weaver, K., & Arias, T. A. (2012) · Physical Review B · doi:10.1103/physrevb.86.075140 · Cited by 351
Understanding the Reaction Mechanism of Photocatalytic Reduction of CO2 with H2O on TiO2-Based Photocatalysts: A Review
Liu, L., & Li, Y. (2014) · Aerosol and Air Quality Research · doi:10.4209/aaqr.2013.06.0186 · Cited by 346
Improved CO 2 Electroreduction Performance on Plasma-Activated Cu Catalysts via Electrolyte Design: Halide Effect
Gao, D., Scholten, F., & Cuenya, B. R. (2017) · ACS Catalysis · doi:10.1021/acscatal.7b01416 · Cited by 343
Photocatalytic Process for CO2 Emission Reduction from Industrial Flue Gas Streams
Usubharatana, P., McMartin, D. W., Veawab, A., & Tontiwachwuthikul, P. P. (2006) · Industrial & Engineering Chemistry Research · doi:10.1021/ie0505763 · Cited by 333
Potential Dependence of Electrochemical Barriers from ab Initio Calculations
Chan, K., & Nørskov, J. K. (2016) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.6b00382 · Cited by 329
Facile CO2 Electro-Reduction to Formate via Oxygen Bidentate Intermediate Stabilized by High-Index Planes of Bi Dendrite Catalyst
Koh, J. H., Won, D. H., Eom, T., Kim, N.-K., Jung, K., Kim, H., Hwang, Y. J., & Min, B. K. (2017) · ACS Catalysis · doi:10.1021/acscatal.7b00707 · Cited by 329
Classical Statistical Mechanics of Constraints: A Theorem and Application to Polymers
Fixman, M. (1974) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.71.8.3050 · Cited by 328
The Evolution of the Polycrystalline Copper Surface, First to Cu(111) and Then to Cu(100), at a Fixed CO2RR Potential: A Study by Operando EC-STM
Kim, Y.-G., Baricuatro, J. H., Javier, A. C., Gregoire, J. M., & Soriaga, M. P. (2014) · Langmuir · doi:10.1021/la504445g · Cited by 323
Electrochemical reduction of carbon dioxide under high pressure on various electrodes in an aqueous electrolyte
Hara, K., Kudo, A., & Sakata, T. (1995) · Journal of Electroanalytical Chemistry · doi:10.1016/0022-0728(95)03935-a · Cited by 322
Molybdenum Sulfides and Selenides as Possible Electrocatalysts for CO 2 Reduction
Chan, K., Tsai, C., Hansen, H. A., & Nørskov, J. K. (2014) · ChemCatChem · doi:10.1002/cctc.201402128 · Cited by 311
Spontaneous Dissociation of CO2 to CO on Defective Surface of Cu(I)/TiO2–x Nanoparticles at Room Temperature
Liu, L., Zhao, C., & Li, Y. (2012) · The Journal of Physical Chemistry C · doi:10.1021/jp300932b · Cited by 308
Mechanistic insights into electrochemical reduction of CO 2 over Ag using density functional theory and transport models
Singh, M. R., Goodpaster, J. D., Weber, A. Z., Head‐Gordon, M., & Bell, A. T. (2017) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1713164114 · Cited by 303
Electron Transport in Pure and Doped Hematite
Liao, P., Toroker, M. C., & Carter, E. A. (2011) · Nano Letters · doi:10.1021/nl200356n · Cited by 298
Self-citation
Tunable Cu Enrichment Enables Designer Syngas Electrosynthesis from CO2
Ross, M. B., Dinh, C., Li, Y., Kim, D., Luna, P. D., Sargent, E. H., & Yang, P. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.7b04892 · Cited by 298
Photoexcited Surface Frustrated Lewis Pairs for Heterogeneous Photocatalytic CO2 Reduction
Ghuman, K. K., Hoch, L. B., Szymanski, P. J., Loh, J. Y. Y., Kherani, N. P., El‐Sayed, M. A., Ozin, G. A., & Singh, C. V. (2016) · Journal of the American Chemical Society · doi:10.1021/jacs.5b10179 · Cited by 288
CO 2 Capture by TiO 2 Anatase Surfaces: A Combined DFT and FTIR Study
Mino, L., Spoto, G., & Ferrari, A. M. (2014) · The Journal of Physical Chemistry C · doi:10.1021/jp507443k · Cited by 285
Electrochemical reduction of carbon dioxides to carbon monoxide at a gold electrode in aqueous potassium hydrogen carbonate
Hori, Y., Murata, A., Kikuchi, K., & Suzuki, S. (1987) · Journal of the Chemical Society Chemical Communications · doi:10.1039/c39870000728 · Cited by 282
Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0
Cheng, T., Xiao, H. Y., & Goddard, W. A. (2015) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.5b02247 · Cited by 282
A new homogeneous electrocatalyst for the reduction of carbon dioxide to methanol at low overpotential
Seshadri, G., Lin, C., & Bocarsly, A. B. (1994) · Journal of Electroanalytical Chemistry · doi:10.1016/0022-0728(94)03300-5 · Cited by 268
Illuminating CO 2 reduction on frustrated Lewis pair surfaces: investigating the role of surface hydroxides and oxygen vacancies on nanocrystalline In 2 O 3−x (OH) y
Ghuman, K. K., Wood, T. E., Hoch, L. B., Mims, C. A., Ozin, G. A., & Singh, C. V. (2015) · Physical Chemistry Chemical Physics · doi:10.1039/c5cp02613j · Cited by 262
Double layer capacitance of Pt(111) single crystal electrodes
Pajkossy, T., & Kolb, D. M. (2001) · Electrochimica Acta · doi:10.1016/s0013-4686(01)00597-7 · Cited by 253
Constrained molecular dynamics and the mean potential for an ion pair in a polar solvent
Ciccotti, G., Ferrario, M., Hynes, J. T., & Kapral, R. (1989) · Chemical Physics · doi:10.1016/0301-0104(89)80010-2 · Cited by 251
Ab initio simulation of charged slabs at constant chemical potential
Lozovoi, A. Y., Alavi, A., Kohanoff, J. J., & Lynden-Bell, R. M. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1379327 · Cited by 249
Ab initio evaluation of Coulomb and exchange parameters for DFT + U calculations
Mosey, N. J., & Carter, E. A. (2007) · Physical Review B · doi:10.1103/physrevb.76.155123 · Cited by 247
Self-citation
New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides
Liao, P., & Carter, E. A. (2012) · Chemical Society Reviews · doi:10.1039/c2cs35267b · Cited by 247
Self-citation
Visible light responsive iodine-doped TiO2 for photocatalytic reduction of CO2 to fuels
Zhang, Q., Li, Y., Ackerman, E. A., Gajdardziska‐Josifovska, M., & Li, H. (2011) · Applied Catalysis A General · doi:10.1016/j.apcata.2011.04.032 · Cited by 242
First-Principles Analysis of the Initial Electroreduction Steps of Oxygen over Pt(111)
Janik, M. J., Taylor, C. D., & Neurock, M. (2008) · Journal of The Electrochemical Society · doi:10.1149/1.3008005 · Cited by 241
Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures
Huang, P., & Carter, E. A. (2007) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.59.032607.093528 · Cited by 237
Self-citation
Enhanced Carbon Dioxide Electroreduction to Carbon Monoxide over Defect‐Rich Plasma‐Activated Silver Catalysts
Mistry, H., Choi, Y., Bagger, A., Scholten, F., Bonifacio, C. S., Sinev, I., Divins, N. J., Zegkinoglou, I., Jeon, H. S., Kisslinger, K., et al. (2017) · Angewandte Chemie International Edition · doi:10.1002/anie.201704613 · Cited by 236
Controlled-Potential Simulation of Elementary Electrochemical Reactions: Proton Discharge on Metal Surfaces
Kastlunger, G., Lindgren, P., & Peterson, A. A. (2018) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.8b02465 · Cited by 233
Principles and Applications of Semiconductor Photoelectrochemistry
Tan, M. X., Laibinis, P. E., Nguyen, S. T., Kesselman, J. M., Stanton, C. E., & Lewis, N. S. (1994) · Progress in inorganic chemistry · doi:10.1002/9780470166420.ch2 · Cited by 206
Photocatalytic reduction of CO2 over noble metal-loaded and nitrogen-doped mesoporous TiO2
Li, X., Zhuang, Z., Li, W., & Pan, H. (2012) · Applied Catalysis A General · doi:10.1016/j.apcata.2012.04.001 · Cited by 203
Selective Heterogeneous CO2 Electroreduction to Methanol
Back, S., Kim, H., & Jung, Y. (2015) · ACS Catalysis · doi:10.1021/cs501600x · Cited by 201
Selective electrochemical reduction of CO 2 to CO on CuO-derived Cu nanowires
Ma, M., Djanashvili, K., & Smith, W. A. (2015) · Physical Chemistry Chemical Physics · doi:10.1039/c5cp03559g · Cited by 185
Reduction of CO2 and CO to methane on Cu foil electrodes
Kim, J. J., Summers, D. P., & Frese, K. W. (1988) · Journal of Electroanalytical Chemistry · doi:10.1016/0022-0728(88)80071-8 · Cited by 182
Theoretical Insights into Pyridinium-Based Photoelectrocatalytic Reduction of CO2
Keith, J. A., & Carter, E. A. (2012) · Journal of the American Chemical Society · doi:10.1021/ja300128e · Cited by 174
Self-citation
Probing the Limits of d-Band Center Theory: Electronic and Electrocatalytic Properties of Pd-Shell–Pt-Core Nanoparticles
Gorzkowski, M. T., & Lewera, A. (2015) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.5b05302 · Cited by 174
Effects of Electrolyte Anions on the Reduction of Carbon Dioxide to Ethylene and Ethanol on Copper (100) and (111) Surfaces
Huang, Y., Ong, C. W., & Yeo, B. S. (2018) · ChemSusChem · doi:10.1002/cssc.201801078 · Cited by 173
Mechanism of Homogeneous Reduction of CO2 by Pyridine: Proton Relay in Aqueous Solvent and Aromatic Stabilization
Lim, C., Holder, A. M., & Musgrave, C. B. (2012) · Journal of the American Chemical Society · doi:10.1021/ja3064809 · Cited by 167
Electrochemistry of Aqueous Pyridinium: Exploration of a Key Aspect of Electrocatalytic Reduction of CO2 to Methanol
Yan, Y. S., Zeitler, E. L., Gu, J. H., Hu, Y., & Bocarsly, A. B. (2013) · Journal of the American Chemical Society · doi:10.1021/ja4064052 · Cited by 167
Chemical Control of Charge Transfer and Recombination at Semiconductor Photoelectrode Surfaces
Lewis, N. S. (2005) · Inorganic Chemistry · doi:10.1021/ic051118p · Cited by 159
Ab initio QM/MM simulations with a molecular orbital-valence bond (MOVB) method: application to an SN2 reaction in water
Mo, Y., & Gao, J. (2000) · Journal of Computational Chemistry · doi:10.1002/1096-987x(200012)21:16 · Cited by 156
Joint Density-Functional Theory: Ab Initio Study of Cr2O3 Surface Chemistry in Solution
Petrosyan, S. A., Rigos, A. A., & Arias, T. A. (2005) · The Journal of Physical Chemistry B · doi:10.1021/jp044822k · Cited by 155
Functional Role of Pyridinium during Aqueous Electrochemical Reduction of CO2 on Pt(111)
Ertem, M. Z., Konezny, S. J., Araujo, C. M., & Batista, V. S. (2013) · The Journal of Physical Chemistry Letters · doi:10.1021/jz400183z · Cited by 154
Carbon dioxide chemistry : environmental issues
Paul, J., & Pradier, C. (1994) · Cited by 153
Importance of reference Hamiltonians containing exact exchange for accurate one-shot GW calculations of Cu 2 O
Bendavid, L. I., & Carter, E. A. (2012) · Physical Review B · doi:10.1103/physrevb.85.235142 · Cited by 148
Self-citation
Is Subsurface Oxygen Necessary for the Electrochemical Reduction of CO 2 on Copper?
Garza, A. J., Bell, A. T., & Head-Gordon, M. (2018) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.7b03180 · Cited by 148
Standard hydrogen electrode and potential of zero charge in density functional calculations
Tripković, V., Björketun, M. E., Skúlason, E., & Rossmeisl, J. (2011) · Physical Review B · doi:10.1103/physrevb.84.115452 · Cited by 145

Flagged first, then by citations

Research works printed but not linked: 2

Yu K., 2016, Fragmentation: Toward Accurate Calculations on Complex Molecular Systems
Stern O., 1924, Z. Elektrochem. Angew. Phys. Chem., 30, 508

Sorted by citations

Progress and perspectives of electrochemical CO2 reduction on copper in aqueous electrolyte
Nitopi, S., Bertheussen, E., Scott, S. B., Liu, X., Engstfeld, A. K., Horch, S., Seger, B., Stephens, I. E. L., Chan, K., Hahn, C., et al. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00705 · Cited by 5,223
Technologies and perspectives for achieving carbon neutrality
Wang, F., Harindintwali, J. D., Yuan, Z., Wang, M., Wang, F., Li, S., Yin, Z., Huang, L., Fu, Y., Li, L., et al. (2021) · The Innovation · doi:10.1016/j.xinn.2021.100180 · Cited by 1,330
Metal–Organic Framework-Based Catalysts with Single Metal Sites
Wei, Y., Zhang, M., Zou, R., & Xü, Q. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00757 · Cited by 1,243
Heterogeneous Single-Atom Photocatalysts: Fundamentals and Applications
Gao, C., Low, J., Long, R., Kong, T., Zhu, J., & Xiong, Y. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00840 · Cited by 1,048
Carbon Dioxide Emissions, Capture, Storage and Utilization: Review of Materials, Processes and Technologies
Gür, T. M. (2021) · Progress in Energy and Combustion Science · doi:10.1016/j.pecs.2021.100965 · Cited by 868

See all 652

Authors: Xu, S., & Carter, E. A.
Affiliations: Princeton University (US)
Corresponding author: Carter, Emily A.
ORCID: Xu, Shenzhen
Carter, Emily A.
Venue: Chemical Reviews
Publisher: American Chemical Society (ACS)
Published: 2018-12-18
Volume: 119
Issue: 11
Pages: 6631-6669
ISSN: 0009-2665 (ISSN-L)
1520-6890
DOI: 10.1021/acs.chemrev.8b00481
OpenAlex: W2903681646
Cited by: 652
References: 278
Citations by year: 2026: 63 · 2025: 85 · 2024: 97 · 2023: 107 · 2022: 111 · 2021: 104 · 2020: 63 · 2019: 22
FWCI: 2.54
Type: journal article
Language: en
Open access: closed
Locations: Chemical Reviews (publishedVersion)
PubMed (publishedVersion)
Funders: Air Force Office of Scientific Research (FA9550-14-1-0254)
Topics: Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › CO2 Reduction Techniques and Catalysts
Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › Advanced Photocatalysis Techniques
Physical Sciences › Chemical Engineering › Catalysis › Catalysts for Methane Reforming
Keywords: CO2 reduction, photoelectrochemical CO2 reduction, electrochemical CO2 reduction, heterogeneous catalysis, catalytic mechanism, copper electrode, reaction kinetics, selectivity, catalyst design, semiconductor physics, reaction thermodynamics

About these checks

Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.

Statistics and arithmetic are recomputed, not judged.

Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.

What counts as a claim ›How we measure confidence ›How we check this ›

Are you an author, or do you see a problem with this page? Request a review

Theoretical Insights into Heterogeneous (Photo)electrochemical CO2Reduction

Abstract

Overview

Integrity signals

Verification

Claims the paper makes

Claims other papers make about this one

Citations

Cites

Cited by

Related

Metadata

Record

About these checks