A Density Functional Theory Study of the Interaction between CO and O on Pt(001) and Rh(001) surfaces

The heterogeneous catalysis reaction are often occur on solid surface. Density Functional Theory (DFT) calculations show that the carbon monoxide chemisorptions is performed on the top site of Pt (001) and Rh (001). It can be concluded the Ab initio calculations that are useful in making prediction about novel metal surface, that though the calculation correspond to small Gas-phase transitions metal complexes. The interaction between CO and O on metal surfaces is an important issue in CO oxidation. We discussed on Pt-CO and Pt-O bonding and also Rh-CO and Rh-O bonding [1]. The mechanism have been proposed for catalytic reactions ,that is Langmuir - Hinahelwood. Ab initio computation have been peroformed on Pt (001) and Rh (001) surfaces containing carbon monoxide. All calculations performed using Density Functional Theory (DFT) in B3lyp level of theory and 6-31G (d) basis set for CO and O. We concluded that the top site on Pt (001) and Rh (001) is prefered site. Basis set used for Pt and Rh were Lanl2DZ . We used scan program for estimation of the tansitation state (TS) . Also we calculated the activation energy (Ea) for Pt (001) and Rh (001).