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First-principles Study of Adsorption and Dissociation of Methanol on the Pt(100) Surface
Zhuo Wang,Er-jun Kan,Jin-long Yang*
Author NameAffiliationE-mail
Zhuo Wang Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Tech-nology of China, Hefei 230026, China  
Er-jun Kan Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210037, China  
Jin-long Yang* Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Tech-nology of China, Hefei 230026, China jlyang@ustc.edu.cn 
Abstract:
Using first-principles calculations, we studied the interaction of methanol with the Pt(100) surface based on generalized gradient approximation. We found that top sites of Pt(100) surface are the favored adsorptive positions in energy, and methanol molecule interacts with the Pt surface through oxygen atoms. Moreover, we also explored the possible dissociation pathways of methanol on the Pt surface, and suggested that the products of dissociation can be controlled by the external manipulation.
Key words:  Methanol, Pt(100) surface, Adsorption, Dissociation
FundProject:
甲醇在Pt (100)表面吸附与解离的第一性原理研究.
汪卓,阚二军,杨金龙*
摘要:
采用基于第一性原理的密度泛函理论结合周期模型方法对甲醇在Pt(100)完整表面的吸附与解离进行了研究. 通过比较不同吸附位置的吸附能与构型参数发现,表面top吸附位为最稳定吸附位,甲醇分子通过氧原子吸附于Pt(100)表面. 同时计算了甲醇分子在top吸附位可能的解离路径,发现在解离过程中OH键首先断裂的路径为最低能量路径. 分解生成的若干产物其吸附稳定性排序为CH3O>CH2OH>CH3>CH2O.
关键词:  甲醇,Pt(100)表面,吸附,解离
DOI:10.1088/1674-0068/25/02/199-203
分类号: