Copper/alkaline earth metal oxide interfaces for electrochemical CO2-to-alcohol conversion by selective hydrogenation

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

From ultrasoft pseudopotentials to the projector augmented-wave method

Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307

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

Ab initio molecular dynamics for liquid metals

Kresse, G., & Häfner, J. (1993) · Physical review. B, Condensed matter · doi:10.1103/physrevb.47.558 · Cited by 46,097

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

A fast and robust algorithm for Bader decomposition of charge density

Henkelman, G., Arnaldsson, A., & Jónsson, H. (2006) · Computational Materials Science · doi:10.1016/j.commatsci.2005.04.010 · Cited by 10,723

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

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

Advances and challenges in understanding the electrocatalytic conversion of carbon dioxide to fuels

Birdja, Y. Y., Pérez-Gallent, E., Figueiredo, M. C., Göttle, A. J., Calle-Vallejo, F., & Koper, M. T. M. (2019) · Nature Energy · doi:10.1038/s41560-019-0450-y · Cited by 2,747

CO 2 electroreduction to ethylene via hydroxide-mediated copper catalysis at an abrupt interface

Dinh, C.-T., Burdyny, T., Kibria, M. G., Seifitokaldani, A., Gabardo, C. M., García de Arquer, F. P., Kiani, A., Edwards, J. P., De Luna, P., Bushuyev, O. S., et al. (2018) · Science · doi:10.1126/science.aas9100 · Cited by 2,515

Control of metal-support interactions in heterogeneous catalysts to enhance activity and selectivity

van Deelen, T. W., Mejía, C. H., & de Jong, K. P. (2019) · Nature Catalysis · doi:10.1038/s41929-019-0364-x · Cited by 2,398

Active sites for CO 2 hydrogenation to methanol on Cu/ZnO catalysts

Kattel, S. P., Ramírez, P. J., Chen, J. G., Rodríguez, J. A., & Liu, P. (2017) · Science · doi:10.1126/science.aal3573 · Cited by 1,851

The Structure of Catalytically Active Gold on Titania

Chen, M., & Goodman, D. W. (2004) · Science · doi:10.1126/science.1102420 · Cited by 1,632

Implicit self-consistent electrolyte model in plane-wave density-functional theory

Mathew, K., Kolluru, V. S. C., Mula, S., Steinmann, S. N., & Hennig, R. G. (2019) · The Journal of Chemical Physics · doi:10.1063/1.5132354 · Cited by 1,551

Highly active copper-ceria and copper-ceria-titania catalysts for methanol synthesis from CO 2

Graciani, J., Mudiyanselage, K., Xu, F., Baber, A. E., Evans, J., Senanayake, S. D., Stacchiola, D. J., Liu, P., Hrbek, J., Sanz, J. F., et al. (2014) · Science · doi:10.1126/science.1253057 · Cited by 1,454

Designing materials for electrochemical carbon dioxide recycling

Ross, M. B., De Luna, P., Li, Y., Dinh, C.-T., Kim, D., Yang, P., & Sargent, E. H. (2019) · Nature Catalysis · doi:10.1038/s41929-019-0306-7 · Cited by 1,302

Absence of CO2 electroreduction on copper, gold and silver electrodes without metal cations in solution

Monteiro, M. C. O., Dattila, F., Hagedoorn, B. J. L., García‐Muelas, R., López, N., & Koper, M. T. M. (2021) · Nature Catalysis · doi:10.1038/s41929-021-00655-5 · Cited by 1,040

Optimizing Binding Energies of Key Intermediates for CO 2 Hydrogenation to Methanol over Oxide-Supported Copper

Kattel, S. P., Yan, B., Yang, Y., Chen, J. G., & Liu, P. (2016) · Journal of the American Chemical Society · doi:10.1021/jacs.6b05791 · Cited by 917

Powering the Future with Liquid Sunshine

Shih, C. F., Zhang, T., Li, J., & Bai, C. (2018) · Joule · doi:10.1016/j.joule.2018.08.016 · Cited by 864

Steering post-C–C coupling selectivity enables high efficiency electroreduction of carbon dioxide to multi-carbon alcohols

Zhuang, T., Liang, Z., Seifitokaldani, A., Li, Y., Luna, P. D., Burdyny, T., Che, F., Meng, F., Min, Y., Quintero‐Bermudez, R., et al. (2018) · Nature Catalysis · doi:10.1038/s41929-018-0084-7 · Cited by 803

Synthesis of Ethanol via Syngas on Cu/SiO2 Catalysts with Balanced Cu0–Cu+ Sites

Gong, J., Yue, H., Zhao, Y., Zhao, S., Li, Z., Lv, J., Wang, S., & Ma, X. (2012) · Journal of the American Chemical Society · doi:10.1021/ja3034153 · Cited by 790

Cooperative CO2-to-ethanol conversion via enriched intermediates at molecule–metal catalyst interfaces

Li, F., Li, Y., Wang, Z., Li, J., Nam, D., Lum, Y., Luo, M., Wang, X., Ozden, A., Hung, S., et al. (2019) · Nature Catalysis · doi:10.1038/s41929-019-0383-7 · Cited by 764

Efficient electrically powered CO2-to-ethanol via suppression of deoxygenation

Wang, X., Wang, Z., de Arquer, F. P. G., Dinh, C., Ozden, A., Li, Y., Nam, D., Li, J., Liu, Y., Wicks, J., et al. (2020) · Nature Energy · doi:10.1038/s41560-020-0607-8 · Cited by 701

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 683

Boosting CO2 hydrogenation via size-dependent metal–support interactions in cobalt/ceria-based catalysts

Parastaev, A., Muravev, V., Osta, E. H., van Hoof, A. J. F., Kimpel, T. F., Kosinov, N. A., & Hensen, E. J. M. (2020) · Nature Catalysis · doi:10.1038/s41929-020-0459-4 · Cited by 622

Electroreduction of CO 2 on Single‐Site Copper‐Nitrogen‐Doped Carbon Material: Selective Formation of Ethanol and Reversible Restructuration of the Metal Sites

Karapinar, D., Huan, T. N., Sahraie, N. R., Li, J., Wakerley, D., Touati, N., Zanna, S., Taverna, D., Tizei, L. H. G., Zitolo, A., et al. (2019) · Angewandte Chemie International Edition · doi:10.1002/anie.201907994 · Cited by 608

Binding Site Diversity Promotes CO 2 Electroreduction to Ethanol

Li, Y., Wang, Z., Yuan, T., Nam, D., Luo, M., Wicks, J., Chen, B., Li, J., Li, F., de Arquer, F. P. G., et al. (2019) · Journal of the American Chemical Society · doi:10.1021/jacs.9b02945 · Cited by 595

Electrocatalytic CO 2 Conversion to Oxalate by a Copper Complex

Angamuthu, R., Byers, P. M., Lutz, M., Spek, A. L., & Bouwman, E. (2010) · Science · doi:10.1126/science.1177981 · Cited by 592

Vibrational Properties of CuO and Cu 4 O 3 from First-Principles Calculations, and Raman and Infrared Spectroscopy

Debbichi, L., de Lucas, M. C. M., Pierson, J. F., & Krüger, P. (2012) · The Journal of Physical Chemistry C · doi:10.1021/jp303096m · Cited by 583

On the origin of the elusive first intermediate of CO 2 electroreduction

Chernyshova, I. V., Somasundaran, P., & Ponnurangam, S. (2018) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1802256115 · Cited by 568

A comparative technoeconomic analysis of pathways for commercial electrochemical CO 2 reduction to liquid products

Spurgeon, J. M., & Kumar, B. (2018) · Energy & Environmental Science · doi:10.1039/c8ee00097b · Cited by 518

A Highly Porous Copper Electrocatalyst for Carbon Dioxide Reduction

Lv, J., Jouny, M., Luc, W., Zhu, W., Zhu, J., & Jiao, F. (2018) · Advanced Materials · doi:10.1002/adma.201803111 · Cited by 514

Electrochemical Reduction of CO2 to CH3OH at Copper Oxide Surfaces

Le, M., Ren, M.-Y., Zhang, Z., Sprunger, P. T., Kurtz, R. L., & Flake, J. C. (2011) · Journal of The Electrochemical Society · doi:10.1149/1.3561636 · Cited by 500

Operando time-resolved X-ray absorption spectroscopy reveals the chemical nature enabling highly selective CO2 reduction

Lin, S., Chang, C., Chiu, S.-Y., Pai, H.-T., Liao, T.-Y., Hsu, C., Chiang, W., Tsai, M., & Chen, H. M. (2020) · Nature Communications · doi:10.1038/s41467-020-17231-3 · Cited by 491

Atomistic Mechanisms Underlying Selectivities in C1 and C2 Products from Electrochemical Reduction of CO on Cu(111)

Xiao, H., Cheng, T., & Goddard, W. A. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.6b06846 · Cited by 458

Cooperative copper centres in a metal–organic framework for selective conversion of CO2 to ethanol

An, B. L., Li, Z., Song, Y., Zhang, J., Zeng, L., Wang, C., & Lin, W. (2019) · Nature Catalysis · doi:10.1038/s41929-019-0308-5 · Cited by 436

Hydroxide promotes carbon dioxide electroreduction to ethanol on copper via tuning of adsorbed hydrogen

Luo, M., Wang, Z., Li, Y., Li, J., Li, F., Lum, Y., Nam, D., Chen, B., Wicks, J., Xu, A., et al. (2019) · Nature Communications · doi:10.1038/s41467-019-13833-8 · Cited by 412

Copper-on-nitride enhances the stable electrosynthesis of multi-carbon products from CO2

Liang, Z.-Q., Zhuang, T.-T., Seifitokaldani, A., Li, J., Huang, C.-W., Tan, C.-S., Li, Y., De Luna, P., Dinh, C. T., Hu, Y., et al. (2018) · Nature Communications · doi:10.1038/s41467-018-06311-0 · Cited by 393

CO2 hydrogenation to methanol over Cu/ZnO/ZrO2 catalysts prepared by precipitation-reduction method

Dong, X., Li, F., Zhao, N., Xiao, F., Wang, J., & Tan, Y. (2016) · Applied Catalysis B: Environmental · doi:10.1016/j.apcatb.2016.03.014 · Cited by 382

CO2 Hydrogenation over Oxide‐Supported PtCo Catalysts: The Role of the Oxide Support in Determining the Product Selectivity

Kattel, S. P., Yu, W., Yang, X., Yan, B., Huang, Y., Wan, W., Liu, P., & Chen, J. G. (2016) · Angewandte Chemie International Edition · doi:10.1002/anie.201601661 · Cited by 375

Sub‐Second Time‐Resolved Surface‐Enhanced Raman Spectroscopy Reveals Dynamic CO Intermediates during Electrochemical CO 2 Reduction on Copper

An, H., Wu, L., Mandemaker, L. D. B., Yang, S., de Ruiter, J., Wijten, J. H. J., Janssens, J. C. L., Hartman, T., van der Stam, W., & Weckhuysen, B. M. (2021) · Angewandte Chemie International Edition · doi:10.1002/anie.202104114 · Cited by 359

High-Performance and Long-Lived Cu/SiO2 Nanocatalyst for CO2 Hydrogenation

Wang, Z., Xu, Z., Peng, S., Zhang, M., Lü, G., Chen, Q., Chen, Y., & Guo, G. (2015) · ACS Catalysis · doi:10.1021/acscatal.5b00682 · Cited by 287

New aspects of operando Raman spectroscopy applied to electrochemical CO2 reduction on Cu foams

Jiang, S. H., Klingan, K., Pasquini, C., & Dau, H. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5054109 · Cited by 256

Controlling the charge state of supported nanoparticles in catalysis: lessons from model systems

Pacchioni, G., & Freund, H. (2018) · Chemical Society Reviews · doi:10.1039/c8cs00152a · Cited by 248

A kinetic descriptor for the electrolyte effect on the oxygen reduction kinetics on Pt(111)

Luo, M., & Koper, M. T. M. (2022) · Nature Catalysis · doi:10.1038/s41929-022-00810-6 · Cited by 242

Tuning CO2 hydrogenation selectivity via metal-oxide interfacial sites

Yan, B., Zhao, B., Kattel, S. P., Wu, Q., Yao, S., Su, D., & Chen, J. G. (2019) · Journal of Catalysis · doi:10.1016/j.jcat.2019.04.036 · Cited by 229

Copper adparticle enabled selective electrosynthesis of n-propanol

Li, J., Che, F., Pang, Y., Zou, C., Howe, J. Y., Burdyny, T., Edwards, J. P., Wang, Y., Li, F., Wang, Z., et al. (2018) · Nature Communications · doi:10.1038/s41467-018-07032-0 · Cited by 223

Stabilization of Cu + by tuning a CuO–CeO 2 interface for selective electrochemical CO 2 reduction to ethylene

Chu, S., Yan, X., Choi, C., Hong, S. K., Robertson, A. W., Masa, J., Han, B., Jung, Y., & Sun, Z. (2020) · Green Chemistry · doi:10.1039/d0gc02279a · Cited by 169

Enhanced multi-carbon alcohol electroproduction from CO via modulated hydrogen adsorption

Li, J., Xu, A., Li, F., Wang, Z., Zou, C., Gabardo, C. M., Wang, Y., Ozden, A., Xu, Y., Nam, D., et al. (2020) · Nature Communications · doi:10.1038/s41467-020-17499-5 · Cited by 164

Controlling Speciation during CO2 Reduction on Cu-Alloy Electrodes

Chen, X., Henckel, D. A., Nwabara, U. O., Li, Y., Frenkel, A. I., Fister, T. T., Kenis, P. J. A., & Gewirth, A. A. (2019) · ACS Catalysis · doi:10.1021/acscatal.9b04368 · Cited by 161

Aqueous and Surface Redox Potentials from Self-Consistently Determined Gibbs Energies

Jinnouchi, R., & Anderson, A. B. (2008) · The Journal of Physical Chemistry C · doi:10.1021/jp802627s · Cited by 152

A rich catalog of C–C bonded species formed in CO2 reduction on a plasmonic photocatalyst

Devasia, D., Wilson, A. J., Heo, J., Mohan, V., & Jain, P. K. (2021) · Nature Communications · doi:10.1038/s41467-021-22868-9 · Cited by 152

Correlation of intrinsic point defects and the Raman modes of cuprous oxide

Sander, T., Reindl, C. T., Giar, M., Eifert, B., Heinemann, M., Heiliger, C., & Klar, P. J. (2014) · Physical Review B · doi:10.1103/physrevb.90.045203 · Cited by 148

An In Situ Raman Spectroscopy Study of the Anodic Oxidation of Copper in Alkaline Media

Mayer, S. T., & Muller, R. H. (1992) · Journal of The Electrochemical Society · doi:10.1149/1.2069234 · Cited by 130

Nature of Ag Islands and Nanoparticles on the CeO2(111) Surface

Luches, P., Pagliuca, F., Valeri, S., et al. (2011) · The Journal of Physical Chemistry C · doi:10.1021/jp210241c · Cited by 122

Experimental Investigation of the Coprecipitation Method: An Approach to Obtain Magnetite and Maghemite Nanoparticles with Improved Properties

Peternele, W. S., Monge‐Fuentes, V., Fascineli, M. L., Silva, D., Silva, R. C., Lucci, C. M., & Azevedo, R. B. (2014) · Journal of Nanomaterials · doi:10.1155/2014/682985 · Cited by 122

New insights on CO and CO2 hydrogenation for methanol synthesis: The key role of adsorbate-adsorbate interactions on Cu and the highly active MgO-Cu interface

Cao, A., Wang, Z., Li, H., Elnabawy, A. O., & Nørskov, J. K. (2021) · Journal of Catalysis · doi:10.1016/j.jcat.2021.06.020 · Cited by 77

Effect of alkaline earth metal oxide (MO) Cu/MO/Al2O3 catalysts on methanol synthesis activity and selectivity via CO2 reduction

Dasireddy, V. D. B. C., Štefančič, N. S., Huš, M., & Likozar, B. (2018) · Fuel · doi:10.1016/j.fuel.2018.06.046 · Cited by 70

Binary copper oxides as photovoltaic absorbers: recent progress in materials and applications

Wang, Y., & Pierson, J. F. (2021) · Journal of Physics D Applied Physics · doi:10.1088/1361-6463/abf165 · Cited by 27

Multiscale CO 2 Electrocatalysis to C 2+ Products: Reaction Mechanisms, Catalyst Design, and Device Fabrication

Yan, T., Chen, X., Kumari, L., Lin, J., Li, M., Fan, Q., Chi, H., Meyer, T. J., Zhang, S., & Ma, X. (2023) · Chemical Reviews · doi:10.1021/acs.chemrev.2c00514 · Cited by 337

Oxophilicity-Controlled CO2 Electroreduction to C2+ Alcohols over Lewis Acid Metal-Doped Cuδ+ Catalysts

Zhang, L., Feng, J., Wu, L., Ma, X., Song, X., Jia, S., Tan, X., Jin, X., Zhu, Q., Kang, X., et al. (2023) · Journal of the American Chemical Society · doi:10.1021/jacs.3c06697 · Cited by 333

Atomically dispersed materials: Ideal catalysts in atomic era

Gan, T., & Wang, D. S. (2023) · Nano Research · doi:10.1007/s12274-023-5700-4 · Cited by 326

Defect engineering of two-dimensional materials for advanced energy conversion and storage

Liu, F., & Fan, Z. (2023) · Chemical Society Reviews · doi:10.1039/d2cs00931e · Cited by 425

Manipulating C-C coupling pathway in electrochemical CO2 reduction for selective ethylene and ethanol production over single-atom alloy catalyst

Wang, S., Li, F., Zhao, J. F., Zeng, Y., Li, Y., Lin, Z., Lee, T.-J., Liu, S.-H., Ren, X., Wang, W., et al. (2024) · Nature Communications · doi:10.1038/s41467-024-54636-w · Cited by 203