AB INITIO STUDY OF GRAPHENE INTERACTION WITH O2, O, AND O-

被引：2

作者：

Anicijevic, Dragana D. Vasic ^{[1
]}

Perovic, Ivana M. ^{[1
]}

Maslovara, Sladana Lj. ^{[1
]}

Brkovic, Snezana M. ^{[1
]}

Zugic, Dragana L. ^{[1
]}

Lausevic, Zoran V. ^{[1
]}

Kaninski, Milica P. Marceta ^{[1
]}

机构：

[1] Univ Belgrade, Vinca Inst Nucl Sci, Mike Alasa 12-14, Vinca Beograd, Serbia

来源：

MACEDONIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING | 2016年 / 35卷 / 02期

关键词：

grapheme; adsorption; density functional theory; oxidation; ADSORPTION; OXYGEN;

D O I：

10.20450/mjcce.2016.1038

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A systematic ab initio (DFT-GGA) study of adsorption of various oxygen species on graphene has been performed in order to find out general trends and provide a good starting point to analyze the oxidation of more complex carbon materials. Particular attention was paid to finding an appropriate supercell model. According to our findings, atomic O is characterized by stable adsorption on graphene and very strong adsorption on defective graphene. On the other hand, O-2 does not adsorb on graphene and is allowed to diffuse freely to the defect, where it is expected to dissociate into two strongly adsorbed O atoms. The obtained results were compared with available theoretical data in the literature and good agreement was achieved.

引用

页码：271 / 274

页数：4

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