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Strain and coordination effects in the adsorption properties of early transition metals: A density-functional theory study
Abstract
Strain and coordination effects in the adsorption on early transition metals were studied using density-functional theory. We show that, in contrast to late transition metals, several early transition-metal surfaces with a less than half-filled local $d$ band exhibit lower adsorption energies upon lattice expansion and on low-coordinated sites, in agreement with predictions based on the $d$-band model. This demonstrates that the $d$-band model can be extended to early transition metals. Implications of these results for hydrogen storage materials are discussed.
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Cited by
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Li, L., Wang, P., Shao, Q., & Huang, X. (2020) · Chemical Society Reviews · doi:10.1039/d0cs00013b · Cited by 1,049
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Wang, X., Zheng, Y., Sheng, W., Xu, Z. J., Jaroniec, M., & Qiao, S.-Z. (2020) · Materials Today · doi:10.1016/j.mattod.2019.12.003 · Cited by 533
Metadata
- Authors
- Schnur, S., & Groß, A.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2010-01-12
- Volume
- 81
- Issue
- 3
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2069609744
- Cited by
- 189
- References
- 0
- FWCI
- 1.39
- Type
- journal article
- Language
- en
- Open access
- closed
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- Schnur, S., & Groß, A. (2010). Strain and coordination effects in the adsorption properties of early transition metals: A density-functional theory study. Physical Review B. https://doi.org/10.1103/physrevb.81.033402
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