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

Jure Gujt, Peter Zimmer, Frederik Zysk +4

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…