Theoretical study of' oxygen adsorption on boron-doped graphite

被引：28

作者：

Ferro, Y

Allouche, A

Marinelli, F

Brosset, C

机构：

[1] CNRS, Phys Interact Ion & Mol, F-13397 Marseille 20, France

[2] Univ Aix Marseille 1, UMR 6633, Lab PIIM, UMR 6633, F-13397 Marseille 20, France

[3] CEN Cadarache, CEA, DSM, DRFC,Assoc Euratom, F-13108 St Paul Les Durance, France

来源：

SURFACE SCIENCE | 2004年 / 559卷 / 2-3期

关键词：

density functional calculations; chemisorption; boron; graphite; oxygen;

D O I：

10.1016/j.susc.2004.03.047

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：

Density functional calculations are used to study the adsorption of O atoms and O-2 molecules on boron-doped graphite models. The presence of substitutional boron increases the binding energy with atomic oxygen. The formation of strong B-O bonds makes the structure of the small clusters obviously distorted. In contrast, the O-2 molecule is found to only slightly physisorbs and very little charge transfer occurs. The theoretical results are compared to existing experimental ones. (C) 2004 Elsevier B.V. All rights reserved.

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收藏

页码：158 / 168

页数：11

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