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.

UJP 2013 V58 #9

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Published

2018-10-11

Issue

Vol. 58 No. 9 (2013)

Section

Solid matter

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How to Cite

A Density Functional Study of the Adsorption of Carbon Dioxide Molecule on Graphene. (2018). Ukrainian Journal of Physics, 58(9), 841. https://doi.org/10.15407/ujpe58.09.0841

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