Abstract
In this research, we studied pristine (PGs) and Al, Ti, and Cr-doped graphene (DGs) via density functional theory calculations for adsorption of 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, −8.754, and −8.768 eV, respectively, 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, −16.369, −11.096, and −9.158 eV adsorption energies, respectively. Similarly, for O3 gas, the adsorption energies of those sheets are −0.444, −10.575, −10.870, 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 these DGs are good candidates for the adsorption and dissociation of OF2 and O3 gases.
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