A density functional theory study of the CH(2)I(2) reaction on Ag(111): Thermodynamics, kinetics, and electronic structures

Bo-Tao Teng; Wei-Xin Huang; Feng-Min Wu; You-Zhao Lan; Dong-Bo Cao

doi:10.1063/1.3292641

A density functional theory study of the CH(2)I(2) reaction on Ag(111): Thermodynamics, kinetics, and electronic structures

J Chem Phys. 2010 Jan 14;132(2):024715. doi: 10.1063/1.3292641.

Authors

Bo-Tao Teng¹, Wei-Xin Huang, Feng-Min Wu, You-Zhao Lan, Dong-Bo Cao

Affiliation

¹ Zhejiang Key Laboratory for Reactive Chemistry on Solid Surfaces, Institute of Physical Chemistry, Zhejiang Normal University, Jinhua 321004, China. tbt@zjnu.cn

PMID: 20095702
DOI: 10.1063/1.3292641

Abstract

Density functional theory calculation was performed to study the adsorption and reaction of CH(2)I(2) on Ag(111). Thermodynamically favorable reactions of CH(2)I(2) on Ag(111) are C-I bond ruptures and CH(2) coupling to form ethylene. The energy barriers for the C-I bond ruptures of chemisorbed CH(2)I(2) on Ag(111) are 0.43-0.48 eV, whereas the activation energy for the C-H bond rupture of chemisorbed CH(2) on Ag(111) is 1.76 eV. The coupling reaction barrier of neighboring chemisorbed CH(2) to form C(2)H(4) on Ag(111) was much less than those of the C-I bond ruptures of CH(2)I(2)(a) and the migration of chemisorbed CH(2) on Ag(111). The adsorption behaviors of different surface species on Ag(111) were well explained in terms of the charge density difference.