González Silvia, Sousa Carmen, Illas Francesc
Departament de Química Física i Centre Especial de Recerca en Química Teorica, Universitat de Barcelona i Parc Científic de Barcelona, C/Martí i Franquès 1, 08028 Barcelona, Spain.
J Phys Chem B. 2005 Mar 17;109(10):4654-61. doi: 10.1021/jp0454016.
A systematic density functional theory study using periodic models is presented concerning the chemisorption of CO and NO on various sites of RhCu(111) surfaces. The properties of the adsorbed molecules on various mono- and bimetallic sites of these alloy surfaces have been obtained and compared to those corresponding to the pure Rh(111) and Cu(111) surfaces. It is shown that that the interaction of small probe molecules such as CO or NO on RhCu alloys is essentially dominated by the atomic nature of the surface active site with little influence of the rest of the metallic system. Moreover, it is suggested that it is possible to control the adsorption site of these molecules by appropriate choice of the surface composition.
本文采用周期性模型进行了一项系统的密度泛函理论研究，内容涉及CO和NO在RhCu(111)表面不同位点上的化学吸附。已获得这些合金表面各种单金属和双金属位点上吸附分子的性质，并与纯Rh(111)和Cu(111)表面的相应性质进行了比较。结果表明，诸如CO或NO等小探针分子在RhCu合金上的相互作用主要由表面活性位点的原子性质决定，而金属体系其余部分的影响很小。此外，研究表明通过适当选择表面组成可以控制这些分子的吸附位点。
