Effect of strain on the reactivity of metal surfaces
Effect of strain on the reactivity of metal surfaces
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DOI：
10.1103/physrevlett.81.2819
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发表时间：
1998-09-28
影响因子：
8.6
通讯作者：
Norskov, JK
中科院分区：
文献类型：
--
作者：
Mavrikakis, M;Hammer, B;Norskov, JK
自洽密度泛函计算的吸附的O和CO，和CO的解离应变和非应变Ru（0001）表面上被用来显示应变金属表面的化学性质是显着不同的非应变表面。表面反应性随着晶格膨胀而增加，随后金属d态的同时上移。薄金属覆盖层的催化活性的后果进行了讨论。
Self-consistent density functional calculations for the adsorption of O and CO, and the dissociation of CO on strained and unstrained Ru(0001) surfaces are used to show how strained metal surfaces have chemical properties that are significantly different from those of unstrained surfaces. Surface reactivity increases with lattice expansion, following a concurrent up-shift of the metal d states. Consequences for the catalytic activity of thin metal overlayers are discussed.