Using density functional theory, the adsorption of CO on the Pt(111), Pt(100) surface were investigated. The adsorption energy，bond lengths of C- O, C- Pt, Pt- Pt, population analysis and density of state (DOS) were calculated．The results showed that the most stable mode is C- down on the Pt(111), Pt(100) surface, and there are orbital hybridizations between the orbits of C and Pt atoms. Generally to prevent platinum poisoning, a certain amount of oxygen can be used in the fuel gas, and the oxygen will react with CO to generate CO2. The calculation results show that CO2 can not be adsorbed on Pt (111) and (100) surfaces, which indicates that the generated CO2 will not stop the reaction between CO and Pt, thus will not reduce the catalytic effect of Pt.
Key words
density functional theory /
CO /
CO2 /
Pt /
density of state
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References
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Footnotes
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