Improving platinum catalyst binding energy to graphene through nitrogen doping

被引：172

作者：

Groves, M. N. ^{[1
]}

Chan, A. S. W. ^{[1
]}

Malardier-Jugroot, C. ^{[1
]}

Jugroot, M. ^{[2
]}

机构：

[1] Royal Mil Coll Canada, Dept Chem & Chem Engn, Kingston, ON K7K 7B4, Canada

[2] Royal Mil Coll Canada, Dept Mech Engn, Kingston, ON K7K 7B4, Canada

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 481卷 / 4-6期

基金：

加拿大自然科学与工程研究理事会;

关键词：

MOLECULAR-ORBITAL METHODS; EFFECTIVE CORE POTENTIALS; DENSITY-FUNCTIONAL THEORY; CARBON NANOTUBES; BASIS-SET; CLUSTERS; SPECTROSCOPY; CHEMISTRY; ELEMENTS;

D O I：

10.1016/j.cplett.2009.09.074

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：

Platinum on carbon black is a common catalyst/support combination where modifying the support can increase the durability of the catalyst. Density functional theory is used to evaluate the binding energy between a single platinum atom and several nitrogen-doped carbon graphene structures. It was calculated that the addition of nitrogen to the support can double the binding energy. This increase in binding energy is proportional to the number and proximity of nitrogen atoms to the carbon-platinum bond and is a result of the nitrogen atoms locally destabilizing the delocalized double bond present in the pure carbon structure. Crown Copyright (C) 2009 Published by Elsevier B.V. All rights reserved.

引用

页码：214 / 219

页数：6

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