Theoretical study of the effect of a solvent on the adsorption of Pt atom on a graphene surface

被引：3

作者：

Park, Sora ^{[1
]}

Ahn, Jeung Sun ^{[1
]}

Sugiyama, Ayumu ^{[2
]}

Chi, Dam Hieu ^{[2
]}

机构：

[1] Kyung Hee Univ, Dept Phys, Seoul 130701, South Korea

[2] Japan Adv Inst Sci & Technol, Sch Mat Sci, Tatsunokuchi, Ishikawa, Japan

来源：

JOURNAL OF THE KOREAN PHYSICAL SOCIETY | 2008年 / 53卷 / 03期

关键词：

metal nanocluster; fuel cell; solvent effect; density functional theory; COSMO;

D O I：

10.3938/jkps.53.1642

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A theoretical study of the adsorption of Pt atom on a graphene surface in different solvent environments was conducted. The study used density functional theory calculations along with a conductor-like screening model (COSMO) method, in which the solute molecule is covered by a dielectric continuum with a permittivity that represents the solvent. Solvent environments of water, methanol and ethanol were considered. The results showed that that the charge transfer from the Pt atom to the graphene surface was stronger and that system was more stable in the solvent environments than in vacuum. The observed solvent effects oil both the electronic structure and the stability suggest; different catalytic activities of the system in different solvent environments.

引用

页码：1642 / 1645

页数：4

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