过渡金属表面的原子 - 分子相互作用：关于Rh(100)、Pd(100)和Ir(100)上CO与几种原子的密度泛函理论研究

Atom-molecule interactions on transition metal surfaces: a DFT Study of CO and several atoms on Rh(100), Pd(100) and Ir(100).

作者信息

Nieskens Davy L S, Curulla-Ferré Daniel, Niemantsverdriet J W

机构信息

Schuit Institute of Catalysis, Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven, The Netherlands.

出版信息

Chemphyschem. 2006 May 12;7(5):1075-80. doi: 10.1002/cphc.200600005.

DOI:10.1002/cphc.200600005

PMID:16625676

Abstract

Density functional theory (DFT) calculations have been performed to determine the interaction energy between a CO probe molecule and all atoms from the first three rows of the periodic table coadsorbed on Rh(100), Pd(100) and Ir(100) metal surfaces. Varying the coverage of CO or the coadsorbed atom proved to have a profound effect on the strength of the interaction energy. The general trend, however, is the same in all cases: the interaction energy becomes more repulsive when moving towards the right along a row of elements, and reaches a maximum somewhere in the middle of a row of elements. The absolute value of the interaction energy between an atom-CO pair ranges from about -0.40 eV (39 kJ mol(-1)) attraction to +0.70 eV (68 kJ mol(-1)) repulsion, depending on the coadsorbate, the metal and the coverage. The general trend in interaction energies seems to be a common characteristic for several transition metals.

摘要

已进行密度泛函理论（DFT）计算，以确定吸附在Rh(100)、Pd(100)和Ir(100)金属表面上的CO探针分子与元素周期表前三行所有原子之间的相互作用能。结果表明，改变CO或共吸附原子的覆盖度对相互作用能的强度有深远影响。然而，在所有情况下的总体趋势是相同的：沿元素行向右移动时，相互作用能变得更具排斥性，并在元素行中间的某个位置达到最大值。原子 - CO对之间相互作用能的绝对值范围从约 - 0.40 eV（39 kJ mol⁻¹）的吸引力到 + 0.70 eV（68 kJ mol⁻¹）的排斥力，这取决于共吸附物、金属和覆盖度。相互作用能的总体趋势似乎是几种过渡金属的共同特征。