Proceedings of nanoGe Fall Meeting 2018 (NFM18)
Publication date: 6th July 2018
Water splitting is a highly topical issue because, despite great efforts, no environmentally friendly and efficient way of producing hydrogen is known to date, which is considered as a promising candidate for energy storage. In this context, photocatalytic water splitting has great potential.
Tungsten trioxide is an interesting photocatalyst for this reaction since the band gap of this semiconductor is smaller than that of titanium dioxide, for example, and thus the prerequisite for efficient electron-hole pair formation is given. Furthermore, WO3 shows a high stability against acids and photocorrosion, which makes it a suitable photoanode material [1]. At this point, a deeper understanding of the water splitting reaction at the molecular level is imperative to make this reaction more efficient. Calculations with periodic boundary conditions have proven to be an effective tool in this context [1].
In this work, we present results of the interaction of water in its molecular and its dissociative form on the tungsten trioxide (001) surface. Furthermore, transition states are discussed in more detail. For this purpose we used hybrid density functional theory as implemented in the CRYSTAL17 [2] program package as well as a triple zeta quality basis set. The results are very useful in terms of cluster calculations, as this approach can subsequently be used to carry out ab initio studies on the ground and excited states.
[1] E. Albanese, C. Di Valentina and G. Pacchioni, ACS Appl. Mater. Interfaces 9 (2017) 23212-23221.
[2] R. Dovesi, A. Erba, R. Orlando,et al., WIREs Comput. Sci.e1360 (2018) 1-36.
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