过渡金属
密度泛函理论
吸附
材料科学
格子(音乐)
凝聚态物理
拉伤
带隙
化学物理
电子能带结构
热力学
物理化学
计算化学
化学
物理
内科学
医学
生物化学
催化作用
光电子学
声学
作者
Sebastian Schnur,Axel Groß
标识
DOI:10.1103/physrevb.81.033402
摘要
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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