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

TANG  Zhi; XIONG  Rui; LIU   Fang; ZHOU  Wei-Wen

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

更新时间：2026-05-27

- Theoretical Study of the Absorption of M ethanol on the Nano-Pt Surface
- Vol. 27, Issue 2, Pages: 47-49(2010)
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- Online First：25 June 2010，
  
  Published：2010
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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, et al. Theoretical Study of the Absorption of M ethanol on the Nano-Pt Surface[J]. 2010, 27(2): 47-49.
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. DOI：

TANG Zhi, XIONG Rui, LIU Fang, et al. Theoretical Study of the Absorption of M ethanol on the Nano-Pt Surface[J]. 2010, 27(2): 47-49. DOI：

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．

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．

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references

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