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Abstract
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The mechanism of CO sensing on N-doped TiO2/WSe2 nanocomposites was explained by density functional theory calculations. The results indicate that the TiO2 side of TiO2/WSe2 nanocomposite is the most stable interaction site, and its fivefold coordinated titanium sites were found to be the most favorable binding sites. The carbon atom of CO molecule moves preferentially towards the titanium atoms. A single contacting point was formed between the nanocomposite and adsorbed molecule. The interaction of CO molecule with N-doped TiO2/WSe2 nanocomposite is found to be more favorable in energy than that with pristine nanocomposite [1]. This supports the notion that the N-doped nanocomposites are highly sensitive to CO detection. Thus, nitrogen doping has activating effect on the adsorption of CO by TiO2/WSe2 based adsorbents. Mulliken population analysis was also conducted in order to describe the charge transfer between the nanocomposite and adsorbed molecule. The results suggest that the charge was transferred from the nanocomposite to the molecule, implying that CO acts as charge acceptor. The significant overlaps between the PDOSs of the interacting atoms show the formation of chemical bonds between them [2]. The results propose a great potential of TiO2/WSe2 nanocomposites for application as a highly efficient molecule sensors.
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