催化学报

催化学报 ›› 2008, Vol. 29 ›› Issue (12): 1226-1230.

• 研究论文 • 上一篇    下一篇

二甲醚在Pt(100)表面吸附的密度泛函理论研究

刘慧1,尹鸽平1,李延伟2,陈刚1,路蕾蕾1,王振波1   

  1. 1 哈尔滨工业大学应用化学系, 黑龙江哈尔滨 150001; 2 桂林工学院材料与化学工程系, 广西桂林 541004
  • 收稿日期:2008-12-25 出版日期:2008-12-25 发布日期:2012-09-20

Density Functional Theory Study of Dimethyl Ether Adsorption on Pt(100) Surface

LIU Hui1, YIN Geping1*, LI Yanwei2, CHEN Gang1, LU Leilei1, WANG Zhenbo1   

  1. 1 Department of Applied Chemistry, Harbin Institute of Technology, Harbin 150001, Heilongjiang, China; 2 Department of Material and Chemical Engineering, Guilin University of Technology, Guilin 541004, Guangxi, China
  • Received:2008-12-25 Online:2008-12-25 Published:2012-09-20

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摘要： 采用密度泛函理论(DFT)方法结合周期性平板模型,研究了二甲醚(DME)分子在Pt(100)表面上的吸附. 通过对不同吸附位(顶位、空位和桥位)下的几何结构、吸附能和mulliken电荷布局计算发现,吸附后C-O键和C-H键都有不同程度的伸长, top位的吸附能最大, hcp位最小; top位吸附有利于C-O键的断裂, bri位吸附则更利于C-H键的断裂.

关键词: 二甲醚, Pt(100)晶面, 吸附, 密度泛函理论

Abstract: The optimized structure of CH3OCH3 adsorbed on the clean Pt(100) surface was ach ieved by means of DFT and periodic modeling structure. The relationship between the initial adsorption site and the steady adsorbed structure was thus clarified . Moreover, the most favorable adsorption site was obtained and the C- H bond seems to be activated much easier especially at that site.

Key words: dimethyl ether, Pt(100) surface, adsorption, density functional theory