a (Department of Radiation, Taishan Medical University, Taian, Shandong 271016, China)b (School of Chemistry and Chemical Engineering, Taishan University, Taian, Shandong 271021, China)c (School of Physics and Electronic Engineering, Taishan University, Tai’an, Shandong 271021, China)
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 CO2 to CO by B, Al and Si were elucidated extensively at the B3LYP/6-311++G(d,p) 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 CO2 to CO.
Abstract：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 CO2 to CO by B, Al and Si were elucidated extensively at the B3LYP/6-311++G(d,p) 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 CO2 to CO.
薛美;程学礼;何乐民;赵燕云;李峰. Density Functional Theory Investigations on M + CO2 towards MO + CO (M = B, Al, Si)[J]. , 2013, 32(3): 413-419.
XUE Mei;CHENG Xue-Li;HE Le-Min;ZHAO Yan-Yun;LI Feng. Density Functional Theory Investigations on M + CO2 towards MO + CO (M = B, Al, Si). , 2013, 32(3): 413-419.
2013, Vol. 32 
