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Register a new userWater structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction
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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.
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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 extent, which can be probed directly by Deep Inelastic Neutron Scattering (DINS) experiments, gives important insight on the potential of mean force felt by H atoms. The determination of the full distribution of particle momenta, however, is a real tour de force for both experiments and theory, which has led to unresolved discrepancies between the two. In this Letter we present comprehensive, fully-converged momentum distributions for water at several thermodynamic state points, focusing on the components that cannot be described in terms of a scalar contribution to the quantum kinetic energy, and providing a benchmark that can serve as a reference for future simulations and experiments. In doing so, we also introduce a number of technical developments that simplify and accelerate greatly the calculation of momentum distributions by means of atomistic simulations.
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 interacting systems, namely, Luttinger arcs, defined as zeros of the electron Greens function. The Luttinger arcs connect surface projections of Weyl nodes of opposite chirality and form closed loops with the Fermi arcs when the Weyl nodes are undoped. Upon doping, the ends of the Fermi and Luttinger arcs separate and the intervening regions get filled by surface projections of bulk Fermi surfaces. For bilayered Weyl semimetals, we prove two remarkable implications: (i) the precise shape of the Luttinger arcs can be determined experimentally by removing a surface layer. We use this principle to sketch the Luttinger arcs for Co and Sn terminations in Co$_{3}$Sn$_{2}$S$_{2}$; (ii) the area enclosed by the Fermi and Luttinger arcs equals the surface particle density to zeroth order in the interlayer couplings. We argue that the approximate equivalence survives interactions that are weak enough to leave the system in the Weyl limit, and term this phenomenon weak Luttingers theorem.
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 to naked TiO$_2$. In the presence of chlorides, a massive formation of Hg2Cl2 nanowires, produced from Au nanoparticles, was observed using highly Au loaded photocatalysts to treat a 10 ppm Hg(II) solution. EDS and XPS confirmed the nature of the photo-produced nanowires. In the absence of chlorides and/or at lower Hg(II) starting concentrations, the scavenging of mercury proceeds through the formation of Hg-Au amalgams. Solar light driven Hg(II) abatements up to 90% were observed after 24h. ICP-MS analysis revealed that the removed Hg(II) is accumulated on the photocatalyst surface. Regeneration of Hg-loaded exhaust photocatalysts was easily performed by anodic stripping of Hg(0) and Hg(I) to Hg(II). After four catalytic-regeneration cycles only a 10% decrease of activity was observed.
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 two-dimensional Fermi gas subject to band bending and Berry curvatures, we show that it is the non-parallelism between the velocity and the momentum that gives rise to the spiraling Fermi arcs. We map out the Fermi arcs from the velocity field for a single Weyl point and a lattice with two Weyl points. We also investigate the surface magnetoplasma of Dirac semimetals in a magnetic field. In this case, the surface states obtains chiral nature from both drift motion and the chiral magnetic effect, resulting in Fermi arcs. We also discuss the important role played by the Imbert-Fedorov shift in the formation of surface Fermi arcs.
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 Fermi-arc plasmon, Most saliently, they yield further collective plasmonic modes that are absent in a conventional interfaces. The plasmon modes are completely anisotropic as a consequence of the underlying anisotropy in the surface model and expected to have a clear-cut experimental signature, e.g. in electron-energy loss spectroscopy.
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