甲烷在纳米材料Pt表面吸附的理论研究  

Theoretical Study of the Absorption of Methanol on the Nano-Pt Surface

作　　者：唐智[1] 熊锐[1] 刘芳[1] 周伟文[1] 

机构地区：[1]广东工业大学机电工程学院,广东广州510006

出　　处：《广东工业大学学报》2010年第2期47-49,共3页Journal of Guangdong University of Technology

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.The density functional theory（DFT） 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.

关 键 词：密度泛函数 甲烷 纳米Pt 吸附 

分 类 号：TK414.1[动力工程及工程热物理—动力机械及工程]