Role of strain and ligand effects in the modification of the electronic and chemical properties of bimetallic surfaces
Role of strain and ligand effects in the modification of the electronic and chemical properties of bimetallic surfaces
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DOI：
10.1103/physrevlett.93.156801
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发表时间：
2004-10-08
影响因子：
8.6
通讯作者：
Chen, JG
中科院分区：
文献类型：
--
作者：
Kitchin, JR;Norskov, JK;Chen, JG
用周期密度泛函计算说明了应变效应和配体效应的结合如何改变了其他过渡金属负载的Ni、Pd和铂单分子膜的电子和表面化学性质。应变和配体效应改变了表面d带的宽度，随后d带的能量向上或向下移动，以保持恒定的带填充。化学性质，如氢的离解吸附能，由改变d带宽度引起的d带平均能量的变化来控制。
Periodic density functional calculations are used to illustrate how the combination of strain and ligand effects modify the electronic and surface chemical properties of Ni, Pd, and Pt monolayers supported on other transition metals. Strain and the ligand effects are shown to change the width of the surface d band, which subsequently moves up or down in energy to maintain a constant band filling. Chemical properties such as the dissociative adsorption energy of hydrogen are controlled by changes induced in the average energy of the d band by modification of the d-band width.