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

被引：0

作者：

Zhang Ying ^{[1
]}

Hu Jian-Ming ^{[2
]}

Cao Quan-Zhen ^{[1
]}

Qiu Mei ^{[1
]}

Li Yi ^{[1
,3
]}

Huang Xin ^{[1
]}

Zhang Yong-Fan ^{[1
]}

机构：

[1] Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350116, Peoples R China

[2] Chinese Peoples Armed Police Force, Fuzhou Command Acad, Fuzhou 350002, Peoples R China

[3] Fuzhou Univ, Fujian Prov Key Lab Photocatalysis, State Key Lab Breeding Base, Fuzhou 350002, Peoples R China

来源：

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2013年 / 32卷 / 11期

基金：

中国国家自然科学基金;

关键词：

carbon dioxide; CaO surface; DFT; surface defects; TOTAL-ENERGY CALCULATIONS; AB-INITIO; CARBON-DIOXIDE; STABILITY; SOX; NOX;

D O I：

暂无

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

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.

引用

页码：1715 / 1723

页数：9

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