Abstract:Using density functional theory, corrected for on-site Coulomb
interactions (DFT+U), we have investigated surface modification of TiO<sub>2</sub>
with metal chalcogenide nanoclusters for hydrogen evolution. The nanoclusters
have composition M<sub>4</sub>X<sub>4</sub> (M = Sn, Zn; X = S, Se) and are
adsorbed at the rutile (110) surface. The nanoclusters adsorb exothermically,
with adsorption energies in the range -3.00 eV to -2.70 eV. Computed density of
states (DOS) plots sh… Show more
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