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
Source abstract
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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Research context
OpenAlex topics: Graphene research and applications · Catalytic Processes in Materials Science · Gas Sensing Nanomaterials and Sensors
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Physics, Jashore University of Science and Technology 1 , Jashore 7408, Bangladesh
Department of Chemistry, Jashore University of Science and Technology 2 , Jashore 7408, Bangladesh
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