Proceedings of nanoGe Fall Meeting 2018 (NFM18)
Publication date: 6th July 2018
Due to their high abundancy and stability, titania-based photocatalysts represent a promising class of materials to split water in its elementary components [1]. Albeit their low solar visible light exploitation, their crystal structure and electronic properties are well-known and aid in investigating the several key aspects involved in photocatalytic water splitting. A profound understanding of these fundamental steps will subsequently allow for the design of a suitable photocatalyst.
Lately, the anatase modification of titania (a-TiO2) emerged as a widely applied material since it represents the majority phase of TiO2-nanoparticles and shows improved photocatalytic activity [1]. The intermediates of the water oxidation reaction on a-TiO2(101) were already identified on GGA-PBE level of theory [2]. The rate-limiting step was determined to be the first proton removal induced through a photogenerated hole (H2O + h+ → OH* + H+). The impact of this hole on the dissociation process was addressed controversially by computational studies: whereas combined PBE/HSE06 calculations indicate that hole-trapping only occurs after dissociation through the resulting OH-anionic species [3], recent work using the B3LYP functional gives evidence for a concerted proton/hole transfer [4]. Additionaly, as observed by experimental TPD and TOF methods, OH* radicals are ejected from well-defined a-TiO2(101) after exposure to UV-light [5].
To allow for a more sophisticated insight into this yet indetermined molecule-surface interaction, we employ two diverse theoretical strategies in this contribution: Firstly, we identify the active sites of the H2O/a-TiO2(101) system with hybrid DFT functionals (PBE0/HSE06) through periodic slab calculations. Thereafter, these results will provide the basis for an embedded cluster approach necessary for accurate post-HF methods. As a result, we will show potential energy surfaces of a sole water molecule on a-TiO2(101).
We thank the DFG for financial support through its Priority Program "Fuels Produced Regeneratively Through Light-Driven Water Splitting" (SPP1613).
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