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Strain and coordination effects in the adsorption properties of early transition metals: A density-functional theory study

Schnur, Sebastian, Groß, Axel·2010·Physical Review B

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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Metadata

Authors
Schnur, S., & Groß, A.
Venue
Physical Review B
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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CoChat. (2026). Citation check: Strain and coordination effects in the adsorption properties of early transition metals: A density-functional theory study. https://app.cochat.ai/papers/10.1103/physrevb.81.033402
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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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