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First-principles Periodic Density Functional Study of CO Adsorption on Spinel-type CuCr2O4 (100) Surface
Xiang-lan Xu1, Wen-kai Chen*1, Bao-zhen Sun1, Xia Wang1, Chun-hai Lu2
1.Department of Chemistry, Fuzhou University, Fuzhou 350002, China;2.China Academy of Engineering Physics, Mianyang 621900, China
Abstract:
The catalytic properties of CuCr2O4 with the cubic normal spinel-type structure were discussed by means of studying CO adsorption on the CuCr2O4 (100) surface in the framework of density functional theory. The results of geometry optimization show that CO prefers to adsorb at a Cu site with the adsorption energy of 133.2 kJ/mol. The adsorptions at all sites lead to a decrease in C-O stretching frequency, an increase in C-O bond length and a net positive Mulliken charge for the CO molecule. Population analysis indicates that the charges transfer from the CO molecule to substrate. The density of states for CO molecule before and after adsorption are also computed to discuss the bonding mechanism of CO.
Key words:  Density functional theory, CO, Adsorption, CuCr2O4 (100) surface
FundProject:the National Natural Science Foundation of China (No.10676007), the Science and Technology Foundation of Fuzhou University (No.2005-XQ-03) and the Key Fund of the Government of Fujian Province (No.2005HZ01-2-6)
CO在尖晶石结构CuCr2O4(111)表面上的吸附理论研究
徐香兰1, 陈文凯*1, 孙宝珍1, 王霞1, 陆春海2
1.福州大学化学系,福州350002;2.中国工程物理研究院,绵阳621900
摘要:
采用密度泛函理论,研究了CO在具有尖晶石结构的过渡金属氧化物CuCr2O4(100)表面上的吸附. 几何构型优化结果表明,CO倾向于以碳端吸附在Cu原子上,吸附能达到133.2 kJ/mol. 吸附在五配位的Cr原子上也比较稳定,吸附能为57.5 kJ/mol. 吸附后,C-O键伸长,振动频率出现红移,表明分子被活化. 同时分析了吸附前后态密度的变化,探讨了CO与底物的成键机理.
关键词:  密度泛函理论,CO,吸附,尖晶石
DOI:10.1088/1674-0068/20/05/557-562
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