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Current issue   Ukr. J. Phys. 2014, Vol. 58, N 9, p.841-845

    Paper

Thakur D.P.1, Barde N.P.2, Bardapurkar P.P.3, Khairnar R.S.1

1 School of Physical Sciences, Swami Ramanand Teerth Marathwada University
(Nanded, M.S, India 431606)
2 Badrinarayan Barwale Mahavidyala
(Jalna, M.S, India 431203)
3 S.N. Arts, D.J. Malpani Commerce & B.N. Sarda Science College
(Sangamner, MS, India 422605; e-mail: pranavbardapurkar@yahoo.com)

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

Section: Solid matter
Original Author's Text: English

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.

Key words: graphene, adsorption; density functional theory, CO2.