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A density functional theory study of the CH(2)I(2) reaction on Ag(111): Thermodynamics, kinetics, and electronic
Bo-Tao Teng1, Wei-Xin Huang, Feng-Min Wu
1Zhejiang Key Laboratory for Reactive Chemistry on Solid Surfaces, Institute of Physical Chemistry, Zhejiang Normal University, Jinhua 321004, China. tbt@zjnu.cn
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.
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