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
收藏
页码：271 / 274
页数：4
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