CO Adsorption on the V (100) Surface: A Density Functional Study

Adsorption of CO molecule on the Vanadium surface has been studied by using of the DFT method with LANL2DZ,6-31G* and 6-31G** basis sets by GGA approximation of theory. Using periodic first principles simulations we investigate the interaction of oxygen molecule with regular V (100) surface. The limitation of this approach is the use of thin metallic slabs with a limited range for their coverage by adsorbed oxygen. The advantage is the detailed modeling that is possible at an atomic level. On the regular V (100) surface, we have been able to follow the adsorption process from the approach of CO molecule to the surface, through the chemisorption and absorption of this compound, up to the formation of adsorption layers. In this work, in order to extract energetic information about the stability of adsorbed CO molecules, calculations were performed in the vacuum. The results obtained here are used to interpret experimental data. The computed geometry for adsorbed CO agrees with the structure proposed from a previous experimental work.