Tungsten Boride: a 2D Multiple Dirac Semimetal for Hydrogen Evolution Reaction

Abstract: Here, we propose a two-dimensional tungsten boride (WB4) lattice, with the Gibbs free energy for the adsorption of atomic hydrogen, tending to be the ideal value of 0 eV at 3% strained state, to host a better hydrogen evolution reaction activity. Based on first-principles calculations, it is demonstrated that the multiple d-p-pi and d-p-sigma Dirac conjugations of WB4 lattice ensures its excellent electronic transport characteristics. Meanwhile, coupling with the d-orbitals of W, the p-orbitals of borophene subunits in WB4 lattice can modulate the d band center to get a good HER performance. Our results not only provide a versatile platform for hosting multiple Dirac semimetal states with a sandwich configuration, but also offer a guiding principle for discovering the relationship between intrinsic properties of the active centre and the catalytic activity of metal layer from the emerging field of low-dimensional noble-metal-free lattices.