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

TL;DR

This paper introduces a 2D tungsten boride lattice with optimal hydrogen adsorption properties and excellent electronic transport, demonstrating its potential as an efficient catalyst for hydrogen evolution reactions.

Contribution

It presents a novel 2D tungsten boride structure with multiple Dirac semimetal states and elucidates its electronic and catalytic properties for HER applications.

Findings

Optimal hydrogen adsorption at 3% strain

Excellent electronic transport characteristics

Potential as a noble-metal-free HER catalyst

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.