Density functional theory study of the adsorption and dissociation of OF2 and O3 gases on the surface of pristine and Al, Ti and Cr doped graphene

Program: B.Sc

Semester:

Session: 2018-2019

Pages:

Publication: AIP Advances (AIP Publishing)

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In this research, we studied pristine (PGs) and Al, Ti, and Cr-doped graphene (DGs) via density functional theory (DFT) calculations for sensing OF2 and O3 gas. Changes in the structural, electronic, and optical properties due to Al, Ti, and Cr-doping as well as gas adsorption have been studied. After doping with Al, Ti, and Cr atoms, the cohesive energies were -8.787 eV, -8.754 eV, and -8.768 eV, where the negative values indicate the structural stability of doped sheets. The OF2 adsorbed on the complexes of PGs, Ti-DGs, Cr-DGs, and Al-DGs showed strong adsorbate-adsorbent interaction with -0.468 eV, -16.369 eV, -11.096 eV, and -9.158 eV adsorption energies, respectively. Similarly, for O3 gas, the adsorption energies of those sheets are -0.444 eV, -10.575 eV, -10.870 eV, and -6.711 eV, respectively. From optical properties analysis, we found that the maximum reflectivity for gas-adsorbed Ti-DGs and Cr-DGs is found in the UV region, whereas the highest reflectivity for Ti-DGs and Cr-DGs is found in the visible range. Our studies reveal that all of these DGs are good candidates for the adsorption and dissociation of OF2 and O3 gases.