Volume 18 No 9 (2020)
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Gas Sensor Investigations through Adsorption of Toxic Gas Molecules on Single and Double Vacancy Graphene
Salah Abdul Mahdi Khudair, Ameen Alwan Mohaimeed
The interactions existing between 2 distinctive small molecules of the gas (CO, NO2 and NH3) and graphene (double and single vacancy graphene) were examined with utilizing the Density Functional Theory (DFT) computations for the purpose of exploring their possible gas sensor applications. Also, electronic and structural characteristics of the adsorption adducts of the graphene molecules were on a basis of molecular adsorption configurations and graphene structures, while the resulted electronic structure regarding each of the adsorbed systems was markedly different. In addition, the results are showing that adsorption of (NO2, NH3 and CO) on single vacancy graphene (SVG) and (CO and NH3) on double vacancy graphene (DVG) are weak physisorption with an adsorption energy (Ead) ranging from (-0.207 to -0.922) eV.
Electronic Properties, DFT, Adsorption, Vacancy Graphene, Gas Sensor, Density of States.
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