Density Functional Theory Studies on the Adsorption of CO2 on Different CaO Surfaces

作者：Zhang Ying; Hu Jian-Ming; Cao Quan-Zhen; Qiu Mei; Li Yi; Huang Xin; Zhang Yong-Fan^*

来源：Chinese Journal of Structural Chemistry, 2013, 32(11): 1715-1723.

• carbon dioxide
• CaO surface
• DFT
• surface defects

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.

• 出版日期2013
• 单位中国人民武装警察部队学院; 福州大学