Size and Topological Effects of Rhodium Surfaces, Clusters and Nanoparticles on the Dissociation of CO

作者：Filot Ivo A W; Shetty Sharan G; Hensen Emiel J M; van Santen Rutger A^*

来源：Journal of Physical Chemistry C, 2011, 115(29): 14204-14212.

DOI：10.1021/jp201783f

The present density functional theory study provides insight into the reactivity of the surface metal atoms of extended/periodic Rh surfaces, clusters, and nanoparticles toward CO adsorption and dissociation. Our results demonstrate that the defect site in a B-5 configuration is the most active one for CO dissociation on all three considered systems. However, the reactivity of the B-5 site for CO dissociation depends critically on the size of the system. The barrier for CO dissociation barrier on the B-5 site increases for smaller particles. The lowest barrier is found for the B-5 site of a stepped Rh (211) surface. CO dissociation on this site occurred with a barrier below the desorption energy of CO.

• 出版日期2011-7-28