Catalytic oxidation of CO on Pt(001) and Pd(001) surfaces An Ab initio Density Functional Theory Study

Platinum together with palladium are used as industrial catalysts , especially in catalytic converters for combustion oxidation of CO . Catalytic oxidation of carbon monoxide on transition metal surface is important to effort the understanding of the simple catalytic oxidation of CO on Pt (001) and Pd (001) [1]. In this investigation,we study reaction between CO and O on Pt(001) and Pd(001) surfaces, with used an Ab initio Density Functional Theory (DFT). The aim of this study is catalytic oxidation of CO to CO2 in present of oxygen on Pt (001) and Pd (001) surfaces. All calculations were made using Gaussian 03.Optimized geometric were detemind using Density Functional Theory (DFT) with B3lyp .We used 6-31G (d) basis set for CO and O. That are top site on metals surfaces , and with Lanl2DZ basis set for Pt and Pd . We calculated the transition state (TS) using scan program in the structure offered.The oxidation occurs Langmuir - Hinshelwood mechanism ,where CO molecule adsorb on the surface and react with oxygen atom. At final we calculated the activation energy (E a) for Pt (001) and Pd (001).