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| Density Functional Theory Studies on the Adsorptions of CO2 on Different CaO Surfaces |
| ZHANG Ying;HU Jian-Ming;CAO Quan-Zhen;QIU Mei;LI Yi;HUANG Xin;ZHANG Yong-Fan |
a (College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350116, China)
b (Fuzhou Command Academy, The Chinese People’s Armed Police Force, Fuzhou 350002, China)
c (Fujian Provincial Key Laboratory of Photocatalysis-State Key Laboratory Breeding Base, Fuzhou University, Fuzhou 350002, China)
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Abstract 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.
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Received: 28 March 2013
Published: 27 September 2013
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Fund:The project was supported by the National Natural Science Foundation of China (21203027, 21073035), Natural Science Foundationof Fujian Province for Distinguished Young Investigator Grant (2013J06004), and Funds of Fujian Province (2012J01032, 2012J01041)
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Corresponding Authors:
章永凡: zhangyf@fzu.edu.cn
E-mail: zhangyf@fzu.edu.cn
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| About author:: 章永凡: zhangyf@fzu.edu.cn |
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2013, Vol. 32 
