2020/04/21 by Jure Gujt, Peter Zimmer, Gujt, Jure +11
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalytic Processes in Materials Science #Chemical Physics (physics.chem-ph) #Chemical and Physical Properties of Materials #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Quantum Physics (quant-ph)
paper · pdf · doi:10.48550/arxiv.2004.10006
openalex publication_date 2020/04/21 · openalex created_date 2022/07/26 · openalex updated_date 2026/07/28
In this work, second-generation Car-Parrinello-based QM/MM molecular dynamics\nsimulations of small nanoparticles of NbP, NbAs, TaAs and 1T-TaS2 in water\nare presented. The first three materials are topological Weyl semimetals, which\nwere recently discovered to be active catalysts in photocatalytic water\nsplitting. The aim of this research was to correlate potential differences in\nthe water structure in the vicinity of the nanoparticle surface with the\nphotocatalytic activity of these materials in light induced proton reduction.\nThe results presented herein allow to explain the catalytic activity of these\nWeyl semimetals: the most active material, NbP, exhibits a particularly low\nwater coordination near the surface of the nanoparticle, whereas for\n1T-TaS2, with the lowest catalytic activity, the water structure at the\nsurface is most ordered. In addition, the photocatalytic activity of several\norganic and metalorganic photosensitizers in the hydrogen evolution reaction\nwas experimentally investigated with NbP as proton reduction catalyst.\nUnexpectedly, the charge of the photosensitizer plays a decisive role for the\nphotocatalytic performance.\n