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In this work, second-generation Car-Parrinello-based QM/MM molecular dynamicssimulations of small nanoparticles of NbP, NbAs, TaAs and 1T-TaS$_2$ in waterare presented. The first three materials are topological Weyl semimetals, whichwere recently discovered to be active catalysts in photocatalytic watersplitting. The aim of this research was to correlate potential differences inthe water structure in the vicinity of the nanoparticle surface with thephotocatalytic activity of these materials in light induced proton reduction.The results presented herein allow to explain the catalytic activity of theseWeyl semimetals: the most active material, NbP, exhibits a particularly lowwater coordination near the surface of the nanoparticle, whereas for1T-TaS$_2$, with the lowest catalytic activity, the water structure at thesurface is most ordered. In addition, the photocatalytic activity of severalorganic and metalorganic photosensitizers in the hydrogen evolution reactionwas experimentally investigated with NbP as proton reduction catalyst.Unexpectedly, the charge of the photosensitizer plays a decisive role for thephotocatalytic performance.

Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction