Citation: FAN Xiao-Li, LIU Yan, LIU Chong, LAU Woon-Ming. Reaction Pathways of Acetylene Adsorption on the Ge(001) Surface[J]. Acta Physico-Chimica Sinica, ;2012, 28(05): 1107-1112. doi: 10.3866/PKU.WHXB201203011 shu

Reaction Pathways of Acetylene Adsorption on the Ge(001) Surface

FAN Xiao-Li ^1,2, ,
LIU Yan ¹ ,
LIU Chong ¹ ,
LAU Woon-Ming ^2,3,

1.
1. School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an 710072, P. R. China;
2. Beijing Computational Science Research Center, Beijing 100084, P. R. China;
3. Chengdu Green Energy and Green Manufacturing Technology Research and Development Center, Chengdu 610207, P. R. China

Received Date: 12 December 2011
Available Online: 1 March 2012
Fund Project: 国家自然科学基金(20903075) (20903075)高等学校学科创新引智计划(111) (B08040)资助项目 (111) (B08040)

The adsorption reaction of acetylene on the Ge(001) surface is investigated by first-principles calculations. In order to understand the relative populations of the di-σ and paired-end-bridge structures, we calculated the adsorption reaction paths leading to their formation at 0.5 and 1.0 ML coverage. More importantly, we studied the adsorption channel involving sublayer Ge atoms by forming a metastable subdi- σ structure. This sub-di-σ structure represents second reaction pathway that results in the end-bridge structure, which plays an important role in the formation of the adsorption configurations. In contrast to C₂H₂, the adsorption of C₂H₄ on the Ge(001) surface involving subsurface Ge atoms, is endothermic. Our calculations show from both kinetic and thermodynamic standpoints that the paired-end-bridge structure is the primary adsorption configuration that explains the experimental observations. Our work also helps to understand the fundamental differences between the adsorption of C₂H₂ and C₂H₄ on the Ge(001) surface.
- Density functional theory,
- Ge(001) surface,
- Acetylene molecule,
- Formation reaction,
- Sublayer,
- Thermodynamics,
- Kinetics
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