A DFT-based Analysis on H2O Molecule Adsorption and Dissociation on the Rutile TiO2 (110) and (100) Surfaces

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As part of the growing number of researches that contribute to the development of photocatalysis on TiO2 that attests to its relevance in the future of alternative energy source, we present a comparative study on H2O molecular and dissociative adsorption on rutile TiO2 (110)−(1×1) and (100)−(1×1) surfaces using density functional theory (DFT)-based analysis. Here, we show that the H2O molecule is more stably adsorbed molecularly on the TiO2 (100)−(1×1) surface than on the (110)−(1×1) surface and that density of states (DOS) analysis on the system attributes this to the interacting Ti atom's higher number of states below the Fermi level for the TiO2 (100)−(1×1) surface compared with the (110)−(1×1) surface. Furthermore, dissociation, which entails formation of OH bonds on the surface, is more favorable on the TiO2 (100)−(1×1) than that on the TiO2 (110)−(1×1) surfaces as indicated by a smaller activation barrier on the analyzed dissociation path and a more stable dissociated state. These findings are relevant in considering the TiO2 (100) surface in photocatalytic reactions which is shown to have good active sites for H2O molecule interaction in terms of adsorption and dissociation.
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