DOI: 10.14704/nq.2022.20.8.NQ44795

A theoretical first-principles study of detection of some gas molecules by adsorption on single layer pristine graphene

Aseel Aoday Asaad, Issa Zainalabdin Hassan

Abstract

Graphene is highly recommended for nano-sized gas sensor applications. In this work, four gas molecules(CO, O2, H2, NO) have been adsorbed on the pristine graphene and some important factors such as adsorption energies Eadhave been calculated along with band structure and density of states, using the DFT method.The highest adsorption energy wasfor (CO) molecule (0.178 eV) the highest adsorption energy of the O2 molecule was (0.285 eV). and the highest adsorption energy of the H2 molecule was (0.441 eV) and the highest adsorption energy of the NO molecule was (0.277 eV). The H2 molecule is more stable on the surface of graphene. Fromthe alternations of the band structure and the density of states after adsorption compared to pure pristine graphene, it seems that there is a clear change for both of them, which indicates a modification in the electronic properties which implies measurable changes in electric conductance of graphene. Depending on this modification, sensors can be manufactured using graphene.

Keywords

Graphene, gas sensor, Adsorption, DFT.

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