甲烷在纳米材料Pt表面吸附的理论研究

广东工业大学学报 ›› 2010, Vol. 27 ›› Issue (2): 47-49.

甲烷在纳米材料Pt表面吸附的理论研究

广东工业大学机电工程学院，广东广州510006

出版日期:2010-06-25 发布日期:2010-06-25
作者简介:唐智(1983-)，男，硕士研究生，主要研究方向为汽车节能和排放控制

Theoretical Study of the Absorption of M ethanol on the Nano-Pt Surface

Faculty of Electro-mechanical Engineering，Guangdong University of Technology，Guangzhou 510006，China

Online:2010-06-25 Published:2010-06-25

摘要/Abstract

摘要： 采用密度泛函数方法，对甲烷在纳米粒子铂(Pt)表面短桥位的吸附模型进行了结构优化和能量计算，同时对C-H键和C-Pt键的键长进行了研究分析．结果表明，费米能级向右移动．吸附后，C—H键被削弱，键长变长，金属内部的作用亦被削弱；同时在吸附过程中要克服一个能垒．

关键词: 密度泛函数；甲烷；纳米Pt；吸附

Abstract: The density functional theory(DH')was used to investigate the methanol on Nano-Pt surface．Some properities，including absorption energy，bond lengths of C-H and C-Pt，and density of state，were calculated．The resuets show that the Fermi level model moves to the right．After absorption，C—H weakens，its bond length is longer than before，the interaction between inner Pt atoms weakens too．At the same time a low barrier has to be overcome during the process of absorption．

Key words: density function theory(DFF)；methane；nano-Pt；absorption

唐智, 熊锐, 刘芳, 周伟文. 甲烷在纳米材料Pt表面吸附的理论研究[J]. 广东工业大学学报, 2010, 27(2): 47-49.

TANG Zhi, XIONG Rui, LIU Fang, ZHOU Wei-Wen. Theoretical Study of the Absorption of M ethanol on the Nano-Pt Surface[J]. Journal of Guangdong University of Technology, 2010, 27(2): 47-49.

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