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Communications: Exceptions to the d-band model of chemisorption on metal surfaces: The dominant role of repulsion between adsorbate states and metal d-states
Open accessAbstract
We show that there is a family of adsorbate-substrate systems that do not follow the trends in adsorption energies predicted by the d-band model. A physically transparent model is used to analyze this phenomenon. We found that these adsorbate-substrate pairs are characterized by the repulsive interaction of the substrate d-band with the renormalized adsorbate states. The exceptions to the d-band model are mainly associated with the adsorbates having almost completely filled valence shell, and the substrates with nearly fully occupied d-band, e.g., OH, F, or Cl adsorption on metals and alloys characterized by d9 or d10 substrate surface atoms.
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Cites
Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
Greeley, J., Jaramillo, T. F., Bonde, J., Chorkendorff, I., & Nørskov, J. K. (2006) · Nature Materials · doi:10.1038/nmat1752 · Cited by 4,097
Alloys of platinum and early transition metals as oxygen reduction electrocatalysts
Greeley, J., Stephens, I. E. L., Bondarenko, A. S., Johansson, T. P., Hansen, H. A., Jaramillo, T. F., Rossmeisl, J., Chorkendorff, I., & Nørskov, J. K. (2009) · Nature Chemistry · doi:10.1038/nchem.367 · Cited by 3,203
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
Markovic, N., Gasteiger, H., & Ross, P. N. (1997) · Journal of The Electrochemical Society · doi:10.1149/1.1837646 · Cited by 564
Cited by
Plasmonic-metal nanostructures for efficient conversion of solar to chemical energy
Linic, S., Christopher, P., & Ingram, D. B. (2011) · Nature Materials · doi:10.1038/nmat3151 · Cited by 4,852
Self-citationShan, J., Ye, C., Chen, S., Sun, T., Jiao, Y., Liu, L., Zhu, C., Song, L., Han, Y., Jaroniec, M., et al. (2021) · Journal of the American Chemical Society · doi:10.1021/jacs.1c01525 · Cited by 567
Gao, Q., Pillai, H. S., Huang, Y., Liu, S., Mu, Q., Han, X., Yan, Z., Zhou, H., He, Q., Xin, H., et al. (2022) · Nature Communications · doi:10.1038/s41467-022-29926-w · Cited by 420
Self-citationHigh-throughput screening of bimetallic catalysts enabled by machine learning
Li, Z., Wang, S., Chin, W. S., Achenie, L. E., & Xin, H. (2017) · Journal of Materials Chemistry A · doi:10.1039/c7ta01812f · Cited by 359
Self-citationComputational chemistry for water-splitting electrocatalysis
Miao, L., Jia, W., Cao, X., & Jiao, L. (2024) · Chemical Society Reviews · doi:10.1039/d2cs01068b · Cited by 241
Metadata
- Authors
- Xin, H., & Linic, S.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2010-06-09
- Volume
- 132
- Issue
- 22
- Pages
- 221101-221101
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2048807806
- Cited by
- 276
- References
- 4
- FWCI
- 5.64
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Xin, H., & Linic, S. (2010). Communications: Exceptions to the d-band model of chemisorption on metal surfaces: The dominant role of repulsion between adsorbate states and metal d-states. The Journal of Chemical Physics. https://doi.org/10.1063/1.3437609
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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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