The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
DFT based study of transition metal nano-clusters for electrochemical NH3 production
Open accessAbstract
Theoretical studies of the possibility of producing ammonia electrochemically at ambient temperature and pressure without direct N2 dissociation 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 N2 admolecules and N adatoms on transition metal nanoclusters in contact with an acidic electrolyte. This work has established linear scaling relations for the dissociative reaction intermediates NH, NH2, and NH3. In addition, linear scaling relations for the associative reaction intermediates N2H, N2H2, and N2H3 have been determined. Furthermore, correlations between the adsorption energies of N, N2, and H have been established. These scaling relations and the free energy corrections are used to establish volcanoes describing the onset potential for electrochemical ammonia production and hence describe the potential determining steps for the electrochemical ammonia production. The competing hydrogen evolution reaction has also been analyzed for comparison.
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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-citationThe nature of the active site in heterogeneous metal catalysis
Nørskov, J. K., Bligaard, T., Hvolbæk, B., Abild-Pedersen, F., Chorkendorff, I., & Christensen, C. H. (2008) · Chemical Society Reviews · doi:10.1039/b800260f · Cited by 885
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Cited by
A 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
Progress in the Electrochemical Synthesis of Ammonia
Kyriakou, V., Garagounis, I., Vasileiou, E., Vourros, A., & Stoukides, M. (2017) · Catalysis Today · doi:10.1016/j.cattod.2016.06.014 · Cited by 615
Electrocatalytic Reduction of Nitrogen: From Haber-Bosch to Ammonia Artificial Leaf
Martín, A. J., Shinagawa, T., & Pérez-Ramírez, J. (2019) · Chem · doi:10.1016/j.chempr.2018.10.010 · Cited by 608
Comprehensive Understanding of the Thriving Ambient Electrochemical Nitrogen Reduction Reaction
Zhao, X., Hu, G., Chen, G., Zhang, H., Zhang, S., & Wang, H. (2021) · Advanced Materials · doi:10.1002/adma.202007650 · Cited by 503
Lee, H. K., Koh, C. S. L., Lee, Y. H., Liu, C., Phang, I. Y., Han, X., Tsung, C.-K., & Ling, X. Y. (2018) · Science Advances · doi:10.1126/sciadv.aar3208 · Cited by 411
Metadata
- Authors
- Howalt, J. G., Bligaard, T., Rossmeisl, J., & Vegge, T.
- Venue
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2013
- Volume
- 15
- Issue
- 20
- Pages
- 7785
- ISSN
- 1463-9076 (ISSN-L)
- 1463-9084
- OpenAlex
- W2151165491
- Cited by
- 195
- References
- 4
- FWCI
- 3.17
- Type
- journal article
- Language
- en
- Open access
- hybrid
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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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