First-principles Study of Adsorption and Dissociation of Methanol on the Pt(100) Surface

被引：1

作者：

Wang, Zhuo ^{[1
]}

Kan, Er-jun ^{[2
]}

Yang, Jin-long ^{[1
]}

机构：

[1] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Peoples R China

[2] Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210037, Jiangsu, Peoples R China

来源：

CHINESE JOURNAL OF CHEMICAL PHYSICS | 2012年 / 25卷 / 02期

基金：

中国国家自然科学基金;

关键词：

Methanol; Pt(100) surface; Adsorption; Dissociation; INITIO MOLECULAR-DYNAMICS; DENSITY-FUNCTIONAL THEORY; SUM-FREQUENCY GENERATION; AUGMENTED-WAVE METHOD; FUEL-CELL; DECOMPOSITION; CATALYSTS; PT(111); ALLOY; IR;

D O I：

10.1088/1674-0068/25/02/199-203

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

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.

引用

页码：199 / 203

页数：5

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