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 elu...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.展开更多
基金supported by the National Natural Science Foundation of China (11174215)Natural Science Foundation of Shandong Province (ZR2012BL10)+2 种基金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
文摘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.
