A DENSITY FUNCTIONAL STUDY OF THE ADSORPTION OF CARBON DIOXIDE MOLECULE ON GRAPHENE

被引：1

作者：

Thakur, D. P. ^{[1
]}

Barde, N. P. ^{[2
]}

Bardapurkar, P. P. ^{[3
]}

Khairnar, R. S. ^{[1
]}

机构：

[1] Swami Ramanand Teerth Marathwada Univ, Sch Phys Sci, Nanded 431606, Maharashtra, India

[2] Badrinarayan Barwale Mahavidyala, Jalna 431203, Maharashtra, India

[3] DJ Malpani Commerce B N Sarda Sci Coll, SN Arts, Sangamner 422605, Maharashtra, India

来源：

UKRAINIAN JOURNAL OF PHYSICS | 2013年 / 58卷 / 09期

关键词：

graphene; adsorption; density functional theory; CO2;

D O I：

10.15407/ujpe58.09.0841

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The physisorption of a CO2 molecule on a graphene sheet using ab initio density functional theory is investigated. The geometrical structure of graphene, including various parameters viz. the bond lengths and bond angles are calculated for a graphene sheet under the adsorption of a CO2 gas. Additionally, the density of states of a graphene sheet is calculated with & without adsorption of CO2 molecules. It is observed that the CO2 molecule is adsorbed on the graphene sheet with the adsorption energy of about 61.7 meV or less. The HOMO-LUMO energy levels of the graphene sheet before and after the adsorption of a CO2 molecule remain unaltered. Therefore, the graphene sheet cannot detect a CO2 molecule owing to their weak interaction.

引用

页码：841 / 845

页数：5

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