A Density Functional Study of the Adsorption of Carbon Dioxide Molecule on Graphene

D. P. Thakur; N. P. Barde; P. P. Bardapurkar; R. S. Khairnar

doi:10.15407/ujpe58.09.0841

A Density Functional Study of the Adsorption of Carbon Dioxide Molecule on Graphene

Authors

D. P. Thakur School of Physical Sciences, Swami Ramanand Teerth Marathwada University
N. P. Barde Badrinarayan Barwale Mahavidyala
P. P. Bardapurkar S.N. Arts, D.J. Malpani Commerce & B.N. Sarda Science College
R. S. Khairnar School of Physical Sciences, Swami Ramanand Teerth Marathwada University

DOI:

https://doi.org/10.15407/ujpe58.09.0841

Keywords:

graphene, adsorption, density functional theory, CO2

Abstract

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.

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Published

2018-10-11

How to Cite

Thakur, D. P., Barde, N. P., Bardapurkar, P. P., & Khairnar, R. S. (2018). A Density Functional Study of the Adsorption of Carbon Dioxide Molecule on Graphene. Ukrainian Journal of Physics, 58(9), 841. https://doi.org/10.15407/ujpe58.09.0841

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Issue

Vol. 58 No. 9 (2013)

Section

Solid matter

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