A DFT STUDY OF CO GAS ADSORPTION ON METAL DOPED GRAPHENE SHEET


EOI: 10.11242/viva-tech.01.02.06

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Citation

Deepak Dubey, Sajeev Chacko, Mohammed Ghadiyali, Ajazul Haque, "A DFT STUDY OF CO GAS ADSORPTION ON METAL DOPED GRAPHENE SHEET", VIVA-IJRI Volume 1, Issue 2, Article 6, pp. 1-3, 2019. Published by Computer Engineering Department, VIVA Institute of Technology, Virar, India.

Abstract

The interaction of Ni-doped graphene sheet with CO molecule is investigated using density functional theory simulation to analyze the reactivity of doped graphene towards CO molecule. The adsorption energy is calculated for energetically favorable adsorption of CO on doped graphene sheet. Our result indicates that the structural properties of NI-doped graphene sheet are influenced by the adsorption of CO. The electronic band structure result for CO adsorbed on the doped graphene sheet shows the significant changes in the electronic properties of Ni-doped graphene.

Keywords

doped graphene, density functional theory, CO, adsorption energies, structural properties, electronic properties.

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