CH2I2 adsorption and dissociation on Ag(111) surface using density functional theory study

被引：6
|
作者：
Teng, Bo-Tao [1 ]
Huang, Wei-Xin [2 ,3 ]
Wu, Feng-Min [4 ]
Wen, Xiao-Dong [1 ]
Jiang, Shi-Yu [1 ]
机构：
[1] Zhejiang Normal Univ, Inst Phys Chem, Zhejiang Key Lab React Chem Solid Surfaces, Jinhua 321004, Peoples R China
[2] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Peoples R China
[3] Univ Sci & Technol China, Dept Chem Phys, Hefei 230026, Peoples R China
[4] Zhejiang Normal Univ, Inst Condensed Matter Phys, Jinhua 321004, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2008年 / 461卷 / 1-3期
基金：
中国国家自然科学基金;
关键词：
D O I：
10.1016/j.cplett.2008.06.082
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Density functional theory (DFT) calculation has been performed to study the adsorption and dissociation of CH2I2 on Ag(111) surface at different coverages. CH2I2(a) with two iodine atoms bonded to Ag(111) is the main stable adsorbed species at low coverage, while CH2I2(a) with one iodine atom bonded to Ag(111) will dominate on the surface at high coverage. The dissociation barriers of CH2I2 to generate CH2(a) species on Ag(111) also increase with the increase of coverage. Analysis of density of states shows that relatively strong interactions between CH2I2(a) and Ag(111) surface exist. (C) 2008 Elsevier B.V. All rights reserved.
引用
收藏
页码：47 / 52
页数：6
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