Density Functional Theory Investigations on M + CO_2 towards MO + CO(M=B, Al, Si)  

作　　者：薛美 程学礼 何乐民 赵燕云 李峰 

机构地区：[1]Department of Radiation,Taishan Medical University [2]School of Chemistry and Chemical Engineering,Taishan University [3]School of Physics and Electronic Engineering,Taishan University

出　　处：《Chinese Journal of Structural Chemistry》2013年第3期413-419,共7页结构化学（英文）

基　　金：supported by the National Natural Science Foundation of China (11174215);Natural Science Foundation of Shandong Province (ZR2012BL10);the Science and Technology Planning Project of Tai’an City (20102038);the University Science and Technology Project of Shandong Education Department (J09LB61);supported financially by the High Performance Computing Center of Shandong University

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 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.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.

关 键 词：conversion mechanisms carbon dioxide B3LYP BORON aluminum silicon 

分 类 号：O621.25[理学—有机化学]