The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
A theoretical evaluation of possible transition metal electro-catalysts for N2reduction
Abstract
Theoretical studies of the possibility of forming ammonia electrochemically at ambient temperature and pressure are presented. Density functional theory calculations were used in combination with the computational standard hydrogen electrode to calculate the free energy profile for the reduction of N(2) admolecules and N adatoms on several close-packed and stepped transition metal surfaces in contact with an acidic electrolyte. Trends in the catalytic activity were calculated for a range of transition metal surfaces and applied potentials under the assumption that the activation energy barrier scales with the free energy difference in each elementary step. The most active surfaces, on top of the volcano diagrams, are Mo, Fe, Rh, and Ru, but hydrogen gas formation will be a competing reaction reducing the faradaic efficiency for ammonia production. Since the early transition metal surfaces such as Sc, Y, Ti, and Zr bind N-adatoms more strongly than H-adatoms, a significant production of ammonia compared with hydrogen gas can be expected on those metal electrodes when a bias of -1 V to -1.5 V vs. SHE is applied. Defect-free surfaces of the early transition metals are catalytically more active than their stepped counterparts.
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Cites
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
Self-citationHow 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
Self-citationAbild-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
Self-citationSkúlason, 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
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Cited by
Combining theory and experiment in electrocatalysis: Insights into materials design
Seh, Z. W., Kibsgaard, J., Dickens, C. F., Chorkendorff, I., Nørskov, J. K., & Jaramillo, T. F. (2017) · Science · doi:10.1126/science.aad4998 · Cited by 12,114
Self-citationA roadmap to the ammonia economy
MacFarlane, D. R., Cherepanov, P. V., Choi, J., Suryanto, B. H. R., Hodgetts, R. Y., Bakker, J. M., Ferrero Vallana, F. M., & Simonov, A. N. (2020) · Joule · doi:10.1016/j.joule.2020.04.004 · Cited by 1,926
Montoya, J. H., Tsai, C., Vojvodic, A., & Nørskov, J. K. (2015) · ChemSusChem · doi:10.1002/cssc.201500322 · Cited by 1,384
Self-citationA Review of Electrocatalytic Reduction of Dinitrogen to Ammonia under Ambient Conditions
Cui, X., Tang, C., & Zhang, Q. (2018) · Advanced Energy Materials · doi:10.1002/aenm.201800369 · Cited by 1,314
Powering denitrification: the perspectives of electrocatalytic nitrate reduction
Duca, M., & Koper, M. T. M. (2012) · Energy & Environmental Science · doi:10.1039/c2ee23062c · Cited by 699
Metadata
- Authors
- Skúlason, E., Bligaard, T., Gudmundsdóttir, S., Studt, F., Rossmeisl, J., Abild-Pedersen, F., Vegge, T., Jónsson, H., & Nørskov, J. K.
- Venue
- Phys. Chem. Chem. Phys.
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2012
- Volume
- 14
- Issue
- 3
- Pages
- 1235-1245
- ISSN
- 1463-9076 (ISSN-L)
- 1463-9084
- OpenAlex
- W1974324776
- Cited by
- 1,609
- References
- 4
- FWCI
- 4.37
- Type
- journal article
- Language
- en
- Open access
- closed
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- Skúlason, E., Bligaard, T., Gudmundsdóttir, S., Studt, F., Rossmeisl, J., Abild-Pedersen, F., Vegge, T., Jónsson, H., & Nørskov, J. K. (2012). A theoretical evaluation of possible transition metal electro-catalysts for N2reduction. Phys. Chem. Chem. Phys. https://doi.org/10.1039/c1cp22271f
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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