催化学报

催化学报 ›› 2008, Vol. 29 ›› Issue (8): 748-752.

• 研究论文 • 上一篇    下一篇

苯在CuCl(111)表面吸附的密度泛函理论研究

陈文凯1,王霞1,陈展虹1,2,陆春海3,郑金德1   

  1. 1 福州大学化学系, 福建福州 350108; 2 福建教育学院信息技术系, 福建福州 350001; 3 成都理工大学核技术与自动化工程学院, 四川成都 610059
  • 收稿日期:2008-08-25 出版日期:2008-08-25 发布日期:2012-06-20

Density Functional Theory Study of Benzene Adsorption on CuCl(111) Surface

CHEN Wenkai1*, WANG Xia1, CHEN Zhanhong1,2, LU Chunhai3, ZHENG Jinde1   

  1. 1 Department of Chemistry, Fuzhou University, Fuzhou 350108, Fujian, China; 2 Department of Information Technology, Fujian Education College, Fuzhou 350001, Fujian, China; 3 College of Applied Nuclear Technology and Automation Engineering, Chengdu 610059, Sichuan, China
  • Received:2008-08-25 Online:2008-08-25 Published:2012-06-20

PDF

876

被引次数

25

摘要： 采用量子化学的密度泛函理论方法,探讨了苯分子在CuCl(111)表面上不同覆盖度下不同吸附位上的平行吸附行为. 计算结果表明,随覆盖度的减小,吸附作用增强, Cl位上的吸附是稳定的吸附模式,在低覆盖度下吸附能约为74 kJ/mol, 在顶位和穴位上的吸附属于较弱的物理吸附. 同时对吸附前后的电子布居和态密度进行了分析. 吸附过程中,苯分子的π电子向底物转移,同时Cu的 3d轨道的电子反馈给苯的反键π轨道.

关键词: 苯, 氯化亚铜, 密度泛函理论, 吸附, 平板模型

Abstract: The adsorption of benzene on CuCl(111) surface has been studied by density functional theory calculation with the GGA Perdew-Wang method. The calculated results indicate that benzene adsorption on surface Cl site is the most favorable. The smaller the coverage is, the more stable the adsorption is. The predicted adsorption energy for benzene adsorption on Cl site is 74 kJ/mol, in fair agreement with the experimental results. The benzene adsorption on top and hollow sites is physical adsorption. The density of states and the charge population before and after the adsorption have also been analyzed. The calculated results show the back donation of Cu 3d electrons to the π* anti-bonding orbital of benzene, which weakens the aromatic bond.

Key words: benzene, cuprous chloride, density functional theory, adsorption, slab model