Tuning the Photocatalytic Properties of TiO2-doped Single-walled Boron-nitride Nanotubes (SWBNNT) for Overall Water Splitting: A DFT Studies
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Abstract:
This research investigated the potentials of the single walled boron-nitride nanotube doped with transition metal dichalcogenides as photocatalyst in hydrogen fuel production via overall water splitting technique. Studies of the electronic and optical absorption spectra analysis were done using the popular density functional theory and the time-dependent density functional theory. TiO2-doped SWBNNT photocatalysts was found with higher water oxidation (OH-/O2) and reduction potentials (H /H2) which agrees with the obtained literature values for most of the photocatalysts. Moreover, TiO2-doped SWBNNT demonstrated an indirect band of 2.7 eV and absorbs photon in the visible region of the electromagnetic spectrum. Studies of the optical absorption potential revealed that TiO2-doped SWBNNT absorbs and emits heat energy simultaneously, its absorption efficiencies are observed to be higher than other photocatalysts reported. Based on this behaviors and other results obtained, TiO2-doped SWBNNT can serve excellently as the photocatalyst for hydrogen evolution via water splitting technique.
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The Major Program of the Chinese Academy of Sciences
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