Doping of carbon nanotubes with aluminum atom to improve Pt adsorption

被引：21

作者：

Ganji, M. D. ^{[1
]}

Ahangari, M. Ghorbanzadeh ^{[2
]}

Khosravi, A. ^{[1
]}

机构：

[1] Islamic Azad Univ, Qaemshahr Branch, Dept Chem, Qaemshahr, Iran

[2] Mazandaran Univ, Dept Mech Engn, Babol Sar, Iran

来源：

APPLIED SURFACE SCIENCE | 2014年 / 290卷

关键词：

Carbon nanotubes; Platinum; Adsorption; Ab initio vdW-DF; OXYGEN-REDUCTION; FUEL-CELLS; ELECTROCATALYST; 1ST-PRINCIPLES; POLYMER; NANOPARTICLES; PERFORMANCE; COMPOSITE; MOLECULES; CATALYSTS;

D O I：

10.1016/j.apsusc.2013.11.003

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We implement the ab initio van der Waals (vdW) calculations at the density functional level of theory (vdW-DF) for the investigation of Pt adsorption ability of Al-doped carbon nanotubes (Al-CNTs). We present and discuss the energetically favorable sites for a single Pt atom adsorbed on the surface of Al-CNTs. Our results show significantly increment in the binding energy of Pt on the Al-CNT compared with pristine CNTs. We also find that Pt adsorption ability of Al-CNTs is more stronger than that of B- and N-doped CNTs. This is explained by the negative charges introduced in the neighboring C atoms by dopant atom. Our results verify that Al-doped CNTs seems to be more suitable materials for Pt adsorption than pure and also B- and N-doped CNTs. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：86 / 91

页数：6

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