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In this work, second-generation Car-Parrinello-based QM/MM molecular dynamics simulations of small nanoparticles of NbP, NbAs, TaAs and 1T-TaS$_2$ in water are presented. The first three materials are topological Weyl semimetals, which were recently discovered to be active catalysts in photocatalytic water splitting. The aim of this research was to correlate potential differences in the water structure in the vicinity of the nanoparticle surface with the photocatalytic activity of these materials in light induced proton reduction. The results presented herein allow to explain the catalytic activity of these Weyl semimetals: the most active material, NbP, exhibits a particularly low water coordination near the surface of the nanoparticle, whereas for 1T-TaS$_2$, with the lowest catalytic activity, the water structure at the surface is most ordered. In addition, the photocatalytic activity of several organic and metalorganic photosensitizers in the hydrogen evolution reaction was experimentally investigated with NbP as proton reduction catalyst. Unexpectedly, the charge of the photosensitizer plays a decisive role for the photocatalytic performance.
One of the many peculiar properties of water is the pronounced deviation of the proton momentum distribution from Maxwell-Boltzmann behaviour. This deviation from the classical limit is a manifestation of the quantum mechanical nature of protons. Its
The surface of a Weyl semimetal famously hosts an exotic topological metal that contains open Fermi arcs rather than closed Fermi surfaces. In this work, we show that the surface is also endowed with a feature normally associated with strongly intera
Gold-decorated TiO$_2$ nanotubes were used for the photocatalytic abatement of Hg(II) in aqueous solutions. The presence of dewetted Au nanoparticles induces a strong enhancement of photocatalytic reduction and scavenging performances, with respect t
It is well known that on the surface of Weyl semimetals, Fermi arcs appear as the topologically protected surface states. In this work, we give a semiclassical explanation for the morphology of the surface Fermi arcs. Viewing the surface states as a
Smooth interfaces of topological systems are known to host massive surface states along with the topologically protected chiral one. We show that in Weyl semimetals these massive states, along with the chiral Fermi arc, strongly alter the form of the