Quantum study of hydrogen-oxygen-graphite interactions

被引：45

作者：

Jelea, A

Marinelli, F

Ferro, Y

Allouche, A

Brosset, C

机构：

[1] CNRS, F-13397 Marseille 20, France

[2] Univ Aix Marseille 1, F-13397 Marseille 20, France

[3] CEA Cadarache, Assoc Euratom, CEA DSM DRFC, F-13108 Durance, France

来源：

CARBON | 2004年 / 42卷 / 15期

基金：

欧盟地平线“2020”;

关键词：

graphite; adsorption; computational chemistry; diffusion;

D O I：

10.1016/j.carbon.2004.08.001

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 reactions of hydrogen and oxygen atoms on the basal plane of graphite. Oxygen atoms can strongly bond to the graphite surface forming an epoxide-like structure. Hydrogen atoms can react with the adsorbed oxygen and form hydroxyl (OH) radicals. The low-energy OH radicals can be retained on the graphite surface and then they can undergo recombination with hydrogen to form water molecules which leave the surface. Both the formation of hydroxyl radicals and water molecules can occur through Eley-Rideal or Langmuir Hinshelwood mechanisms. The Eley-Rideal mechanism is kinetically favored. The study on formation of OH radicals was completed with quantum molecular dynamics calculations (Verlet algorithm). (C) 2004 Elsevier Ltd. All rights reserved.

引用

页码：3189 / 3198

页数：10

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