Density Functional Theory Investigations on M + CO

Density Functional Theory Investigations on M + CO_2 towards MO + CO

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作者单位: Department of Radiation，Taishan Medical University，Shandong，Taian，271016；School of Chemistry and Chemical Engineering，Taishan University，Shandong，Taian，271021；School of Physics and Electronic Engineering，Taishan University，Shandong，Tai’an，271021

摘要: The catalytic activation of carbon dioxide by metals and non-metals is one of the attractive scientific challenges in scientific community. In this work, the conversion mechanisms of CO_2 to CO by B, Al and Si were elucidated extensively at the B3LYP/6-311++G basis set level. Our theoretical mode testifies that the reaction mechanisms of these three systems are significantly different from each other, and both boron and silicon have good performance in the conversion of CO_2 to CO.

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