Density Functional Theory Studies on the Adsorption of CO_2 on Different CaO Surfaces  

作　　者：张莹 胡建明 曹全贞 邱美 李奕 黄昕 章永凡 

机构地区：[1]College of Chemistry and Chemical Engineering,Fuzhou University [2]Fuzhou Command Academy,The Chinese People’s Armed Police Force [3]Fujian Provincial Key Laboratory of Photocatalysis-State Key Laboratory Breeding Base,Fuzhou University

出　　处：《Chinese Journal of Structural Chemistry》2013年第11期1715-1723,共9页结构化学（英文）

基　　金：supported by the National Natural Science Foundation of China(21203027,21073035);Natural Science Foundation of Fujian Province for Distinguished Young Investigator Grant(2013J06004);Funds of Fujian Province(2012J01032,2012J01041)

摘　　要：Carbon dioxide adsorbed on different kinds of CaO surfaces has been investigated with the help of the first principle density functional theory plane wave calculations. Various possible configurations have been considered and the calculated results showed that CO2 was strongly adsorbed by C atom bonded with the CaO （001） and （110） surfaces with adsorption energies of 1.38 and 3.22 eV, respectively. The adsorption of CO2 molecule on defect surfaces is complicated compared with that on the pristine surfaces. The adsorption energy of CO2 absorbed on the CaO（110） surface is larger than that of CaO（001） surface when the type of defect surface is the same.Carbon dioxide adsorbed on different kinds of CaO surfaces has been investigated with the help of the first principle density functional theory plane wave calculations. Various possible configurations have been considered and the calculated results showed that CO2 was strongly adsorbed by C atom bonded with the CaO （001） and （110） surfaces with adsorption energies of 1.38 and 3.22 eV, respectively. The adsorption of CO2 molecule on defect surfaces is complicated compared with that on the pristine surfaces. The adsorption energy of CO2 absorbed on the CaO（110） surface is larger than that of CaO（001） surface when the type of defect surface is the same.

关 键 词：carbon dioxide CaO surface DFT surface defects 

分 类 号：O647.3[理学—物理化学]