Interaction between CO and O on Pt (001) Surface The Density Functional Theory Study (DFT)

Platinum is industrial catalyst. Oxidation of Carbon Monoxide on Pt surface is studied with Ab initio calculations.We report a theorical study on Pt (001) , CO/Pt (001) , O/Pt (001) and CO/O/Pt (001) by using the Density Functional Theory (DFT) [1]. The aim of this study is the catalytic oxidation of CO to CO2 on an oxygen procoverd Pt (001) surface. The interaction between CO and O on Pt surface an important issue in CO oxidation and also is promotion and poisoning effects of catalysis [2]. The results are breaking of an O-metal bond to the formation of a CO2 molecule [3]. We disscused on Pt-O and Pt-CO bonding and that is interaction between carbon monoxide and the oxygen atom on pt (001) surface ,also we investigate reaction channels for this reaction and the transition state (TS).Product forming obey Langmuir–Hinshelwood mechanism. In this study ,using Gaussian 03 software, we investigated structure of carbon monoxide and oxygen on top site of Pt (001) surface that are optimized ,we used B3lyp theoretical and 6-31G (d) basis set for CO and O, and Lanl2DZ for Pt (001). At final we calculated transition state (TS) of reaction with scan program in the structure offered.