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Abstract
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Based on the density functional theory calculations, we explored the sensing capabilities and electronic structures of TiO2/Stanene heterostructures as novel and highly efficient materials for detection of toxic SOx molecules in the environment. Studied gas molecules were positioned at different sites and orientations towards the nanocomposite, and the adsorption process was examined by the help of the most stable structures. We found that gas molecules are chemically adsorbed on the TiO2/Stanene heterostructures. The calculations of the adsorption energy indicate that the fivefold coordinated titanium sites of the TiO2/Stanene are the most stable sites for the adsorption of SOx molecules. Several active sites of the gas molecules were tested to be chemisorbed to the titanium atoms. The adsorption of gas molecules is an exothermic process, and this adsorption on the pristine nanocomposite is more favorable in energy than that on the nitrogen-doped nanocomposite. The effects of van der Waals interactions were taken into account, indicating the increase in the adsorption energy values for the most sable configurations. Mulliken charge analysis reveals that SOx molecules show acceptor characteristics, as evidenced by the accumulation of electronic charges on the adsorbed molecules.
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