Kitchin J R, Nørskov J K, Barteau M A, Chen J G
Center for Catalytic Science and Technology, Department of Chemical Engineering, University of Delaware, Newark, Delaware 19716, USA.
Phys Rev Lett. 2004 Oct 8;93(15):156801. doi: 10.1103/PhysRevLett.93.156801. Epub 2004 Oct 4.
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.
周期性密度泛函计算用于说明应变和配体效应的组合如何改变负载在其他过渡金属上的镍、钯和铂单层的电子和表面化学性质。结果表明，应变和配体效应会改变表面d带的宽度，随后其能量会上升或下降以保持恒定的能带填充。诸如氢的解离吸附能等化学性质由d带宽度的改变所引起的d带平均能量变化来控制。
