Assessing the reliability of calculated catalytic ammonia synthesis rates
Abstract
Assessing calculated DFT properties: Density functional theory (DFT) is now widely used to calculate molecular and material properties. DFT's reliability is usually assessed by comparison with experimental values and higher-level theoretical methods. Medford et al. used the BEEFvdW, an exchange-correlation density functional tailored for surface chemistry, and looked at uncertainties with ensembles of functionals. For the specific case of ammonia synthesis catalyzed by transition-metal surfaces, relative rates between different catalysts had lower errors than the absolute rates. Science , this issue p. 197
Integrity signals
Registry
Cites
Statistics
Claims the paper makes
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?
Typical uncertainty for the DFT methods used in this work is ∼0.15 eV for surface species formation energies.
“Typical uncertainty for the DFT methods used in this work (estimated with the ensembles in Bayesian error estimation functional with van der Waals correlation (BEEF-vdW)) are ∼0.15 eV for surface species formation energies16, and ∼0.2–0.3 eV for transition-state formation energies (relative to gas-phase species) as indicated in Fig. 2.”
From To address surface reaction network complexity using scaling relations machine learning and DFT calculations (2017) · cites this paper as [16]
Cites
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Giannozzi, P., Stefano Baroni, A., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G., Cococcioni, M., Dabo, I., et al. (2009) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/21/39/395502 · Cited by 29,336 · see citing works
Towards the computational design of solid catalysts
Nørskov, J. K., Bligaard, T., Rossmeisl, J., & Christensen, C. H. (2009) · Nature Chemistry · doi:10.1038/nchem.121 · Cited by 4,161 · see citing works
Self-citationHigher-accuracy van der Waals density functional
Lee, K., Murray, É., Kong, L., Lundqvist, B. I., & Langreth, D. C. (2010) · Physical Review B · doi:10.1103/physrevb.82.081101 · Cited by 2,765 · see citing works
Composition, structure, and stability of RuO 2 ( 110 ) as a function of oxygen pressure
Reuter, K., & Scheffler, M. (2001) · Physical review. B, Condensed matter · doi:10.1103/physrevb.65.035406 · Cited by 2,113 · see citing works
The high-throughput highway to computational materials design
Curtarolo, S., Hart, G. L. W., Nardelli, M. B., Mingo, N., Sanvito, S., & Levy, O. (2013) · Nature Materials · doi:10.1038/nmat3568 · Cited by 2,053 · see citing works
Perspective on density functional theory
Burke, K. (2012) · The Journal of Chemical Physics · doi:10.1063/1.4704546 · Cited by 1,758 · see citing works
Abild-Pedersen, F., Greeley, J., Studt, F., Rossmeisl, J., Munter, T. R., Moses, P. G., Skúlason, E., Bligaard, T., & Nørskov, J. K. (2007) · Physical Review Letters · doi:10.1103/physrevlett.99.016105 · Cited by 1,678 · see citing works
Self-citationWellendorff, 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 1,450 · see citing works
Self-citationAmmonia Synthesis from First-Principles Calculations
Honkala, K., Hellman, A., Remediakis, I. N., Logadóttir, Á., Carlsson, A., Dahl, S., Christensen, C. H., & Nørskov, J. K. (2005) · Science · doi:10.1126/science.1106435 · Cited by 1,340 · see citing works
Self-citationCatalytic Synthesis of Ammonia—A “Never‐Ending Story”?
Schlögl, R. (2003) · Angewandte Chemie International Edition · doi:10.1002/anie.200301553 · Cited by 1,207 · see citing works
Identification of cathode materials for lithium batteries guided by first-principles calculations
Ceder, G., Chiang, Y., Sadoway, D. R., Aydınol, M. K., Jang, Y.-S., & Huang, B. (1998) · Nature · doi:10.1038/33647 · Cited by 843 · see citing works
Yu, L., & Zunger, A. (2012) · Physical Review Letters · doi:10.1103/physrevlett.108.068701 · Cited by 822 · see citing works
Role of Steps in N 2 Activation on Ru(0001)
Dahl, S., Logadóttir, Á., Egeberg, R. C., Larsen, J. H., Chorkendorff, I., Törnqvist, E., & Nørskov, J. K. (1999) · Physical Review Letters · doi:10.1103/physrevlett.83.1814 · Cited by 789 · see citing works
Self-citationLogadóttir, Á., Rod, T. H., Nørskov, J. K., Hammer, B., Dahl, S., & Jacobsen, C. J. H. (2001) · Journal of Catalysis · doi:10.1006/jcat.2000.3087 · Cited by 728 · see citing works
Self-citationErtl, G. (1980) · Catalysis Reviews · doi:10.1080/03602458008067533 · Cited by 554 · see citing works
Exploring the limits: A low-pressure, low-temperature Haber–Bosch process
Vojvodić, A., Medford, A. J., Studt, F., Abild‐Pedersen, F., Khan, T. S., Bligaard, T., & Nørskov, J. K. (2014) · Chemical Physics Letters · doi:10.1016/j.cplett.2014.03.003 · Cited by 528 · see citing works
Self-citationUniversal transition state scaling relations for (de)hydrogenation over transition metals
Wang, S., Petzold, V., Tripković, V., Kleis, J., Howalt, J. G., Skúlason, E., Fernández, E. M., Hvolbæk, B., Jones, G. A., Toftelund, A., et al. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c1cp20547a · Cited by 453 · see citing works
Self-citationParameter Space Compression Underlies Emergent Theories and Predictive Models
Machta, B. B., Chachra, R., Transtrum, M. K., & Sethna, J. P. (2013) · Science · doi:10.1126/science.1238723 · Cited by 273 · see citing works
Bayesian Error Estimation in Density-Functional Theory
Mortensen, J. J., Kaasbjerg, K., Frederiksen, S. L., Nørskov, J. K., Sethna, J. P., & Jacobsen, K. W. (2005) · Physical Review Letters · doi:10.1103/physrevlett.95.216401 · Cited by 208 · see citing works
Self-citationBayesian ensemble approach to error estimation of interatomic potentials.
Frederiksen, S. L., Jacobsen, K. W., Brown, K. S., & Sethna, J. P. (2004) · Physical Review Letters · doi:10.1103/physrevlett.93.165501 · Cited by 143 · see citing works
Self-citationAnalysis of simple kinetic models in heterogeneous catalysis
Lynggaard, H., Andreasen, A., Stegelmann, C., & Stoltze, P. (2004) · Progress in Surface Science · doi:10.1016/j.progsurf.2004.09.001 · Cited by 118 · see citing works
Ammonia synthesis over iron single-crystal catalysts: the effects of alumina and potassium
Bare, S. R., Strongin, D. R., & Somorjai, G. A. (1986) · The Journal of Physical Chemistry · doi:10.1021/j100411a003 · Cited by 103 · see citing works
The Synthesis of Ammonia over a Ruthenium Single Crystal
Dahl, S., Taylor, P. A., Törnqvist, E., & Chorkendorff, I. (1998) · Journal of Catalysis · doi:10.1006/jcat.1998.2168 · Cited by 81 · see citing works
N2 dissociation on Fe(110) and Fe/Ru(0001): what is the role of steps?
Egeberg, R. C., Dahl, S., Logadóttir, Á., Larsen, J. H., Nørskov, J. K., & Chorkendorff, I. (2001) · Surface Science · doi:10.1016/s0039-6028(01)01397-8 · Cited by 74 · see citing works
Self-citationEffect of multiscale model uncertainty on identification of optimal catalyst properties
Ulissi, Z. W., Prasad, V., & Vlachos, D. G. (2011) · Journal of Catalysis · doi:10.1016/j.jcat.2011.05.019 · Cited by 52 · see citing works
Composition, structure and stability of RuO_2(110) as a function of oxygen pressure
Reuter, K., & Scheffler, M. (2001) · Max Planck Institute for Plasma Physics · doi:10.48550/arxiv.cond-mat/0107229 · Cited by 21 · see citing works
Hilmes, M. (2013) · doi:10.1002/9781118505526.ch9 · Cited by 17 · see citing works
Ab initio density functional theory+U predictions of the shear response of iron oxides
Liao, P., & Carter, E. A. (2010) · Acta Materialia · doi:10.1016/j.actamat.2010.07.007 · Cited by 10 · see citing works
Flagged first, then by citations
Cited by
Sorted by citations
From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis
Medford, A. J., Vojvodić, A., Hummelshøj, J. S., Voss, J., Abild‐Pedersen, F., Studt, F., Bligaard, T., Nilsson, A., & Nørskov, J. K. (2015) · Journal of Catalysis · doi:10.1016/j.jcat.2014.12.033 · Cited by 2,271 · see citing works
Self-citationChen, F.-Y., Wu, Z., Gupta, S., Rivera, D. J., Lambeets, S., Pecaut, S., Kim, J. Y., Zhu, P., Finfrock, Y. Z., Meira, D. M., et al. (2022) · Nature Nanotechnology · doi:10.1038/s41565-022-01121-4 · Cited by 1,206 · see citing works
High Electrocatalytic Hydrogen Evolution Activity of an Anomalous Ruthenium Catalyst
Zheng, Y., Jiao, Y., Zhu, Y., Li, L. H., Han, Y., Chen, Y., Jaroniec, M., & Qiao, S.-Z. (2016) · Journal of the American Chemical Society · doi:10.1021/jacs.6b11291 · Cited by 1,110 · see citing works
Coupling N2 and CO2 in H2O to synthesize urea under ambient conditions
Chen, C., Zhu, X., Wen, X., Zhou, Y., Zhou, L. P., Li, H., Li, T., Li, Q., Du, S., Liu, T., et al. (2020) · Nature Chemistry · doi:10.1038/s41557-020-0481-9 · Cited by 1,107 · see citing works
Electrochemical CO 2 Reduction: A Classification Problem
Bagger, A., Ju, W., Varela, A. S., Strasser, P., & Rossmeisl, J. (2017) · ChemPhysChem · doi:10.1002/cphc.201700736 · Cited by 1,075 · see citing works
Tuning the activity of Pt alloy electrocatalysts by means of the lanthanide contraction
Escudero-Escribano, M., Malacrida, P., Hansen, M. H., Vej-Hansen, U. G., Velázquez-Palenzuela, A., Tripkovic, V., Schiøtz, J., Rossmeisl, J., Stephens, I. E. L., & Chorkendorff, I. (2016) · Science · doi:10.1126/science.aad8892 · Cited by 1,057 · see citing works
Schlögl, R. (2015) · Angewandte Chemie International Edition · doi:10.1002/anie.201410738 · Cited by 1,058 · see citing works
Kibsgaard, J., Tsai, C., Chan, K., Benck, J. D., Nørskov, J. K., Abild-Pedersen, F., & Jaramillo, T. F. (2015) · Energy & Environmental Science · doi:10.1039/c5ee02179k · Cited by 979 · see citing works
Self-citationCalle‐Vallejo, F., Loffreda, D., Koper, M. T. M., & Sautet, P. (2015) · Nature Chemistry · doi:10.1038/nchem.2226 · Cited by 834 · see citing works
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 805 · see citing works
Self-citationHeterogeneous Fe3 single-cluster catalyst for ammonia synthesis via an associative mechanism
Liu, J., Ma, X., Li, Y., Wang, Y., Xiao, H. Y., & Li, J. (2018) · Nature Communications · doi:10.1038/s41467-018-03795-8 · Cited by 678 · see citing works
Ulissi, Z. W., Medford, A. J., Bligaard, T., & Nørskov, J. K. (2017) · Nature Communications · doi:10.1038/ncomms14621 · Cited by 614 · see citing works
Self-citationpH effects on the electrochemical reduction of CO(2) towards C2 products on stepped copper
Liu, X., Schlexer, P., Xiao, J., Ji, Y., Wang, L., Sandberg, R. B., Tang, M. T., Brown, K. S., Peng, H., Ringe, S., et al. (2018) · Nature Communications · doi:10.1038/s41467-018-07970-9 · Cited by 609 · see citing works
Self-citationWellendorff, J., Silbaugh, T. L., Pintos, D. G., Nørskov, J. K., Bligaard, T., Studt, F., & Campbell, C. T. (2015) · Surface Science · doi:10.1016/j.susc.2015.03.023 · Cited by 573 · see citing works
Self-citationThe Mechanism of CO and CO 2 Hydrogenation to Methanol over Cu‐Based Catalysts
Studt, F., Behrens, M., Kunkes, E. L., Thomas, N., Zander, S., Tarasov, A., Schumann, J., Frei, E., Varley, J. B., Abild‐Pedersen, F., et al. (2015) · ChemCatChem · doi:10.1002/cctc.201500123 · Cited by 568 · see citing works
Self-citationSong, J., Huang, Z., Pan, L., Li, K., Zhang, X., Wang, L., & Zou, J. (2018) · Applied Catalysis B: Environmental · doi:10.1016/j.apcatb.2018.01.052 · Cited by 541 · see citing works
Understanding trends in C–H bond activation in heterogeneous catalysis
Latimer, A. A., Kulkarni, A. R., Aljama, H. A., Montoya, J. H., Yoo, J. S., Tsai, C., Abild‐Pedersen, F., Studt, F., & Nørskov, J. K. (2016) · Nature Materials · doi:10.1038/nmat4760 · Cited by 499 · see citing works
Self-citationElectrochemical Barriers Made Simple
Chan, K., & Nørskov, J. K. (2015) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.5b01043 · Cited by 481 · see citing works
Self-citationComputational Methods in Heterogeneous Catalysis
Chen, B. W. J., Xu, L., & Mavrikakis, M. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.0c01060 · Cited by 451 · see citing works
Yoo, J. S., Christensen, R., Vegge, T., Nørskov, J. K., & Studt, F. (2015) · ChemSusChem · doi:10.1002/cssc.201501197 · Cited by 424 · see citing works
Self-citationLuo, F., Roy, A. J., Silvioli, L., Cullen, D. A., Zitolo, A., Sougrati, M. T., Oğuz, I. C., Mineva, T., Teschner, D., Wagner, S., et al. (2020) · Nature Materials · doi:10.1038/s41563-020-0717-5 · Cited by 426 · see citing works
Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design
Greeley, J. (2016) · Annual Review of Chemical and Biomolecular Engineering · doi:10.1146/annurev-chembioeng-080615-034413 · Cited by 414 · see citing works
Retuerto, M., Pascual, L., Calle‐Vallejo, F., Ferrer, P., Gianolio, D., Pereira, A. G., García, Á., Torrero, J., Fernández-Díaz, M. T., Bencok, P., et al. (2019) · Nature Communications · doi:10.1038/s41467-019-09791-w · Cited by 359 · see citing works
Hydrogenation of CO2 to methanol and CO on Cu/ZnO/Al2O3: Is there a common intermediate or not?
Kunkes, E. L., Studt, F., Abild‐Pedersen, F., Schlögl, R., & Behrens, M. (2015) · Journal of Catalysis · doi:10.1016/j.jcat.2014.12.016 · Cited by 349 · see citing works
Self-citationFirst-principles-based multiscale modelling of heterogeneous catalysis
Bruix, A., Margraf, J. T., Andersen, M., & Reuter, K. (2019) · Nature Catalysis · doi:10.1038/s41929-019-0298-3 · Cited by 338 · see citing works
Direct Methane to Methanol: The Selectivity–Conversion Limit and Design Strategies
Latimer, A. A., Kakekhani, A., Kulkarni, A. R., & Nørskov, J. K. (2018) · ACS Catalysis · doi:10.1021/acscatal.8b00220 · Cited by 328 · see citing works
Self-citationA Practical Guide to Surface Kinetic Monte Carlo Simulations
Andersen, M., Panosetti, C., & Reuter, K. (2019) · Frontiers in Chemistry · doi:10.3389/fchem.2019.00202 · Cited by 322 · see citing works
Lucas, F. W. D. S., Grim, R. G., Tacey, S. A., Downes, C. A., Hasse, J. C., Roman, A. M., Farberow, C. A., Schaidle, J. A., & Holewinski, A. (2021) · ACS Energy Letters · doi:10.1021/acsenergylett.0c02692 · Cited by 315 · see citing works
Adsorption Energy in Oxygen Electrocatalysis
Zhang, J., Yang, H. B., Zhou, D., & Liu, B. (2022) · Chemical Reviews · doi:10.1021/acs.chemrev.1c01003 · Cited by 311 · see citing works
Methods for nitrogen activation by reduction and oxidation
Iriawan, H., Andersen, S., Zhang, X., Comer, B. M., Barrio, J., Chen, P., Medford, A., Stephens, I., Chorkendorff, I., & Yang, S.-W. (2021) · Nature Reviews Methods Primers · doi:10.1038/s43586-021-00053-y · Cited by 1 · see citing works
Self-citationGPAW: An open Python package for electronic structure calculations
Mortensen, J. J., Larsen, A. H., Kuisma, M. J., Ivanov, A. V., Taghizadeh, A., Peterson, A. A., Haldar, A., Dohn, A. O., Schäfer, C., Jónsson, E. Ö., et al. (2024) · The Journal of Chemical Physics · doi:10.1063/5.0182685 · Cited by 306 · see citing works
Self-citationElectrochemical CO2 Reduction: Classifying Cu Facets
Bagger, A., Ju, W., Varela, A. S., Strasser, P., & Rossmeisl, J. (2019) · ACS Catalysis · doi:10.1021/acscatal.9b01899 · Cited by 297 · see citing works
Luneau, M., Lim, J. S., Patel, D. A., Sykes, E. C. H., Friend, C. M., & Sautet, P. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.0c00582 · Cited by 290 · see citing works
Zheng, X. R., Ji, Y., Tang, J., Wang, J., Liu, B., Steinrück, H., Lim, K., Li, Y., Toney, M. F., Chan, K., et al. (2018) · Nature Catalysis · doi:10.1038/s41929-018-0200-8 · Cited by 286 · see citing works
RetractedCui, X., Xiao, J., Wu, Y., Du, P., Si, R., Yang, H., Tian, H., Li, J., Zhang, W., Deng, D., et al. (2016) · Angewandte Chemie International Edition · doi:10.1002/anie.201602097 · Cited by 273 · see citing works
A Challenge to the G ∼ 0 Interpretation of Hydrogen Evolution
Lindgren, P., Kastlunger, G., & Peterson, A. A. (2019) · ACS Catalysis · doi:10.1021/acscatal.9b02799 · Cited by 245 · see citing works
Extracting Knowledge from Data through Catalysis Informatics
Medford, A. J., Kunz, M. R., Ewing, S. M., Borders, T. L., & Fushimi, R. (2018) · ACS Catalysis · doi:10.1021/acscatal.8b01708 · Cited by 244 · see citing works
Self-citationYang, N., Medford, A. J., Liu, X., Studt, F., Bligaard, T., Bent, S. F., & Nørskov, J. K. (2016) · Journal of the American Chemical Society · doi:10.1021/jacs.5b12087 · Cited by 230 · see citing works
Self-citationExploration of Reaction Pathways and Chemical Transformation Networks
Simm, G. N. C., Vaucher, A. C., & Reiher, M. (2018) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.8b10007 · Cited by 228 · see citing works
Li, S., Zhou, Y., Li, K., Saccoccio, M., Sažinas, R., Andersen, S. Z., Pedersen, J. B., Fu, X., Shadravan, V., Chakraborty, D., et al. (2022) · Joule · doi:10.1016/j.joule.2022.07.009 · Cited by 224 · see citing works
Self-citationStrategies toward Selective Electrochemical Ammonia Synthesis
Singh, A. R., Rohr, B. A., Statt, M. J., Schwalbe, J. A., Cargnello, M., & Nørskov, J. K. (2019) · ACS Catalysis · doi:10.1021/acscatal.9b02245 · Cited by 224 · see citing works
Self-citationMatera, S., Schneider, W. F., Heyden, A., & Savara, A. (2019) · ACS Catalysis · doi:10.1021/acscatal.9b01234 · Cited by 222 · see citing works
Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis
Reuter, K. (2016) · Catalysis Letters · doi:10.1007/s10562-015-1684-3 · Cited by 220 · see citing works
Monocopper Active Site for Partial Methane Oxidation in Cu-Exchanged 8MR Zeolites
Kulkarni, A. R., Zhao, Z., Siahrostami, S., Nørskov, J. K., & Studt, F. (2016) · ACS Catalysis · doi:10.1021/acscatal.6b01895 · Cited by 221 · see citing works
Self-citationBayesian Optimization for Calibrating and Selecting Hybrid-Density Functional Models
Vargas–Hernández, R. A. (2020) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.0c01375 · Cited by 208 · see citing works
Wu, T., Melander, M., & Honkala, K. (2022) · ACS Catalysis · doi:10.1021/acscatal.1c05820 · Cited by 208 · see citing works
Principles of Dynamic Heterogeneous Catalysis: Surface Resonance and Turnover Frequency Response
Ardagh, M. A., Abdelrahman, O. A., & Dauenhauer, P. J. (2019) · ACS Catalysis · doi:10.1021/acscatal.9b01606 · Cited by 200 · see citing works
MXene Materials for the Electrochemical Nitrogen Reduction—Functionalized or Not?
Johnson, L. R., Sridhar, S., Zhang, L., Fredrickson, K., Raman, A. S., Jang, J., Leach, C. T., Padmanabhan, A., Price, C. C., Frey, N. C., et al. (2019) · ACS Catalysis · doi:10.1021/acscatal.9b01925 · Cited by 192 · see citing works
Pribram−Jones, A., Gross, D. A., & Burke, K. (2015) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-040214-121420 · Cited by 188 · see citing works
Barriers of Electrochemical CO2 Reduction on Transition Metals
Shi, C., Chan, K., Yoo, J. S., & Nørskov, J. K. (2016) · Organic Process Research & Development · doi:10.1021/acs.oprd.6b00103 · Cited by 186 · see citing works
Self-citationLa1.5Sr0.5NiMn0.5Ru0.5O6Double Perovskite with Enhanced ORR/OER Bifunctional Catalytic Activity
Retuerto, M., Calle‐Vallejo, F., Pascual, L., Lumbeeck, G., Fernández-Díaz, M. T., Croft, M., Gopalakrishnan, J., Peña, M. A., Hadermann, J., Greenblatt, M., et al. (2019) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.9b02077 · Cited by 184 · see citing works
Electrochemical CO Reduction: A Property of the Electrochemical Interface
Bagger, A., Arnarson, L., Hansen, M. H., Spohr, E., & Rossmeisl, J. (2019) · Journal of the American Chemical Society · doi:10.1021/jacs.8b08839 · Cited by 181 · see citing works
Mesoporous PdN Alloy Nanocubes for Efficient Electrochemical Nitrate Reduction to Ammonia
Sun, L., & Liu, B. (2022) · Advanced Materials · doi:10.1002/adma.202207305 · Cited by 180 · see citing works
Operando probing of the surface chemistry during the Haber–Bosch process
Goodwin, C. M., Lömker, P., Degerman, D., Davies, B., Shipilin, M., García‐Martínez, F., Koroidov, S., Mathiesen, J. K., Rameshan, R., Rodrigues, G. L. S., et al. (2024) · Nature · doi:10.1038/s41586-023-06844-5 · Cited by 178 · see citing works
Identification of Pt-based catalysts for propane dehydrogenation via a probability analysis
Zha, S., Sun, G., Wu, T., Zhao, J., Zhao, Z., & Gong, J. (2018) · Chemical Science · doi:10.1039/c8sc00802g · Cited by 173 · see citing works
Using pH Dependence to Understand Mechanisms in Electrochemical CO Reduction
Kastlunger, G., Wang, L., Govindarajan, N., Heenen, H. H., Ringe, S., Jaramillo, T. F., Hahn, C., & Chan, K. (2022) · ACS Catalysis · doi:10.1021/acscatal.1c05520 · Cited by 172 · see citing works
Quantum and classical dynamics of reactive scattering of H 2 from metal surfaces
Kroes, G., & Dı́az, C. (2015) · Chemical Society Reviews · doi:10.1039/c5cs00336a · Cited by 168 · see citing works
Zhao, Z., Kulkarni, A. R., Vilella, L., Nørskov, J. K., & Studt, F. (2016) · ACS Catalysis · doi:10.1021/acscatal.6b00440 · Cited by 168 · see citing works
Self-citationBagger, A., Ju, W., Varela, A. S., Strasser, P., & Rossmeisl, J. (2017) · Catalysis Today · doi:10.1016/j.cattod.2017.02.028 · Cited by 168 · see citing works
Sutton, J. E., Guo, W., Katsoulakis, M. A., & Vlachos, D. G. (2016) · Nature Chemistry · doi:10.1038/nchem.2454 · Cited by 164 · see citing works
Modeling Hydrogen Evolution Reaction Kinetics through Explicit Water–Metal Interfaces
Tang, M. T., Liu, X., Ji, Y., Nørskov, J. K., & Chan, K. (2020) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.0c08310 · Cited by 157 · see citing works
Self-citationAvanesian, T., Gusmão, G. S., & Christopher, P. (2016) · Journal of Catalysis · doi:10.1016/j.jcat.2016.03.016 · Cited by 153 · see citing works
A few basic concepts in electrochemical carbon dioxide reduction
Chan, K. (2020) · Nature Communications · doi:10.1038/s41467-020-19369-6 · Cited by 148 · see citing works
Heterogene Katalysatoren – fundamental betrachtet
Schlögl, R. (2015) · Angewandte Chemie · doi:10.1002/ange.201410738 · Cited by 132 · see citing works
Govindarajan, N., Kastlunger, G., Heenen, H. H., & Chan, K. (2021) · Chemical Science · doi:10.1039/d1sc04775b · Cited by 134 · see citing works
Yin, H., Chen, Z., Peng, Y., Xiong, S., Li, Y., Yamashita, H., & Li, J. (2021) · Angewandte Chemie International Edition · doi:10.1002/anie.202114242 · Cited by 130 · see citing works
Light-Driven Chemical Looping for Ammonia Synthesis
Swearer, D., Knowles, N., Everitt, H., & Halas, N. (2019) · ACS Energy Letters · doi:10.1021/acsenergylett.9b00860 · Cited by 103 · see citing works
Singh, A. R., Montoya, J. H., Rohr, B. A., Tsai, C., Vojvodić, A., & Nørskov, J. K. (2018) · ACS Catalysis · doi:10.1021/acscatal.8b00106 · Cited by 123 · see citing works
Self-citationJin, D., Johnson, L. R., Raman, A. S., Ming, X., Gao, Y. P., Du, F., Wei, Y., Chen, G., Vojvodić, A., Gogotsi, Y. G., et al. (2020) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.0c01460 · Cited by 123 · see citing works
Enhancing the connection between computation and experiments in electrocatalysis
Resasco, J., Abild‐Pedersen, F., Hahn, C., Bao, Z., Koper, M. T. M., & Jaramillo, T. F. (2022) · Nature Catalysis · doi:10.1038/s41929-022-00789-0 · Cited by 124 · see citing works
Self-citationCao, G., Yang, S., Ren, J., & Liu, W. (2025) · Nature Communications · doi:10.1038/s41467-025-56421-9 · Cited by 131 · see citing works
Xu, Z., Rossmeisl, J., & Kitchin, J. R. (2015) · The Journal of Physical Chemistry C · doi:10.1021/jp511426q · Cited by 122 · see citing works
Kuai, C., Liu, L., Hu, A., Zhang, Y., Zhang, Y., Xia, D., Nordlund, D. L., Sokaras, D., Decarolis, D., Gianolio, D., et al. (2025) · Nature Catalysis · doi:10.1038/s41929-025-01342-5 · Cited by 128 · see citing works
Toward artificial intelligence in catalysis
Li, Z., Wang, S., & Xin, H. (2018) · Nature Catalysis · doi:10.1038/s41929-018-0150-1 · Cited by 119 · see citing works
Performance descriptors of nanostructured metal catalysts for acetylene hydrochlorination
Kaiser, S. K., Fako, E., Surin, I., Krumeich, F., Kondratenko, V. A., Kondratenko, E. V., Clark, A. H., López, N., & Pérez‐Ramírez, J. (2022) · Nature Nanotechnology · doi:10.1038/s41565-022-01105-4 · Cited by 119 · see citing works
Yin, H., Dou, Y., Chen, S., Zhu, Z., Liu, P., & Zhao, H. (2019) · Advanced Materials · doi:10.1002/adma.201904870 · Cited by 118 · see citing works
SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces
Sharada, S. M., Bligaard, T., Luntz, A. C., Kroes, G., & Nørskov, J. K. (2017) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.7b05677 · Cited by 115 · see citing works
Self-citationChemically Accurate Simulation of a Polyatomic Molecule-Metal Surface Reaction
Nattino, F., Migliorini, D., Kroes, G., Dombrowski, E., High, E. A., Killelea, D. R., & Utz, A. L. (2016) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.6b01022 · Cited by 112 · see citing works
Wu, P., & Yang, B. (2017) · ACS Catalysis · doi:10.1021/acscatal.7b01910 · Cited by 112 · see citing works
DFT study of stabilization effects on N-doped graphene for ORR catalysis
Reda, M., Hansen, H. A., & Vegge, T. (2018) · Catalysis Today · doi:10.1016/j.cattod.2018.02.015 · Cited by 108 · see citing works
Xu, G., Cai, C., & Wang, T. (2022) · Journal of the American Chemical Society · doi:10.1021/jacs.2c10603 · Cited by 111 · see citing works
He, Z., Hanselman, S., Chen, Y., Koper, M. T. M., & Calle‐Vallejo, F. (2017) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.7b01018 · Cited by 110 · see citing works
Briquet, L., Sarwar, M., Mugo, J. N., Jones, G. A., & Calle‐Vallejo, F. (2017) · ChemCatChem · doi:10.1002/cctc.201601662 · Cited by 108 · see citing works
Unveiling Potential Dependence in NO Electroreduction to Ammonia
Long, J., Guo, C., Fu, X., Jing, H., Qin, G., Li, H., & Xiao, J. (2021) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.1c01691 · Cited by 109 · see citing works
Effect of Boron Modifications of Palladium Catalysts for the Production of Hydrogen from Formic Acid
Yoo, J. S., Zhao, Z., Nørskov, J. K., & Studt, F. (2015) · ACS Catalysis · doi:10.1021/acscatal.5b01497 · Cited by 106 · see citing works
Self-citationBayesian machine learning for quantum molecular dynamics
Krems, R. V. (2019) · Physical Chemistry Chemical Physics · doi:10.1039/c9cp01883b · Cited by 105 · see citing works
Ammonia Production Technologies
Rouwenhorst, K., Krzywda, P. M., Benes, N., Mul, G., & Lefferts, L. (2021) · Techno-Economic Challenges of Green Ammonia as an Energy Vector · doi:10.1016/b978-0-12-820560-0.00004-7 · Cited by 52 · see citing works
Highly loaded bimetallic iron-cobalt catalysts for hydrogen release from ammonia
Chen, S., Jelic, J., Rein, D., Najafishirtari, S., Schmidt, F.-P., Girgsdies, F., Kang, L., Wandzilak, A., Rabe, A., Doronkin, D. E., et al. (2024) · Nature Communications · doi:10.1038/s41467-023-44661-6 · Cited by 105 · see citing works
Self-citationSumaria, V., Krishnamurthy, D., & Viswanathan, V. (2018) · ACS Catalysis · doi:10.1021/acscatal.8b01432 · Cited by 104 · see citing works
Adsorption Enthalpies for Catalysis Modeling through Machine-Learned Descriptors
Andersen, M., & Reuter, K. (2021) · Accounts of Chemical Research · doi:10.1021/acs.accounts.1c00153 · Cited by 106 · see citing works
Mechanistic insights into nitrogen fixation by nitrogenase enzymes
Varley, J. B., Wang, Y., Chan, K., Studt, F., & Nørskov, J. K. (2015) · Physical Chemistry Chemical Physics · doi:10.1039/c5cp04034e · Cited by 102 · see citing works
Self-citationMicrokinetic Analysis and Scaling Relations for Catalyst Design
Motagamwala, A. H., Ball, M. R., & Dumesic, J. A. (2018) · Annual Review of Chemical and Biomolecular Engineering · doi:10.1146/annurev-chembioeng-060817-084103 · Cited by 103 · see citing works
Design Principles of Perovskites for Thermochemical Oxygen Separation
Ezbiri, M., Allen, K. M., Gálvez, M. E., Michalsky, R., & Steinfeld, A. (2015) · ChemSusChem · doi:10.1002/cssc.201500239 · Cited by 99 · see citing works
Pernot, P., Civalleri, B., Presti, D., & Andreas Savin, B. (2015) · The Journal of Physical Chemistry A · doi:10.1021/jp509980w · Cited by 97 · see citing works
Vinogradova, O., Krishnamurthy, D., Pande, V., & Viswanathan, V. (2018) · Langmuir · doi:10.1021/acs.langmuir.8b02219 · Cited by 97 · see citing works
Bhandari, S., Rangarajan, S., & Mavrikakis, M. (2020) · Accounts of Chemical Research · doi:10.1021/acs.accounts.0c00340 · Cited by 97 · see citing works
Computational approaches to dissociative chemisorption on metals: towards chemical accuracy
Kroes, G. (2021) · Physical Chemistry Chemical Physics · doi:10.1039/d1cp00044f · Cited by 96 · see citing works
Selectivity of Synthesis Gas Conversion to C2+ Oxygenates on fcc(111) Transition-Metal Surfaces
Schumann, J., Medford, A. J., Yoo, J. S., Zhao, Z., Bothra, P., Cao, A., Studt, F., Abild‐Pedersen, F., & Nørskov, J. K. (2018) · ACS Catalysis · doi:10.1021/acscatal.8b00201 · Cited by 93 · see citing works
Self-citationTo, J. W. F., Ng, J. W. D., Siahrostami, S., Koh, A. L., Lee, Y., Chen, Z., Fong, K. D., Chen, S., He, J., Bae, W., et al. (2016) · Nano Research · doi:10.1007/s12274-016-1347-8 · Cited by 91 · see citing works
Self-citationGarden, A. L., & Skúlason, E. (2015) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.5b08508 · Cited by 91 · see citing works
- Authors
- Medford, A. J., Wellendorff, J., Vojvodic, A., Studt, F., Abild-Pedersen, F., Jacobsen, K. W., Bligaard, T., & Nørskov, J. K.
- Affiliations
- SLAC National Accelerator Laboratory (US)
- SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, CA 94025, USA.
- Technical University of Denmark (DK)
- Corresponding author
- Nørskov, Jens K.
- ORCID
- Venue
- Science
- Published
- 2014-07-11
- Volume
- 345
- Issue
- 6193
- Pages
- 197-200
- ISSN
- 0036-8075 (ISSN-L)
- 1095-9203
- OpenAlex
- W2048074758
- Cited by
- 377
- References
- 27
- Citations by year
- 2026: 14 · 2025: 25 · 2024: 27 · 2023: 20 · 2022: 46 · 2021: 37 · 2020: 38 · 2019: 35 · 2018: 33 · 2017: 34 · 2016: 28 · 2015: 38 · 2014: 2
- FWCI
- 12.25
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Science (publishedVersion)
- PubMed (publishedVersion)
- Technical University of Denmark, DTU Orbit (Technical University of Denmark, DTU) (submittedVersion)
- Funders
- University of Leicester
- Topics
- Physical Sciences › Chemical Engineering › Catalysis › Ammonia Synthesis and Nitrogen Reduction
- Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Keywords
- ammonia synthesis, uncertainty estimation, density functional theory, transition metal catalysts, catalyst screening
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