Two-dimensional ruthenium boride: a Dirac nodal loop quantum electrocatalyst for efficient hydrogen evolution reaction

Catalysts with high carrier mobility, high activity, and an active basal plane have been highly sought for the hydrogen evolution reaction (HER). However, combining these advantages into one single material is a grand challenge. Herein, using first principles computations, we predicted that a two-dimensional (2D) Dirac nodal loop semimetal, namely the RuB4 monolayer, is promising as a superior catalyst for the HER. Our systematic computations showed that the single layer RuB4 is thermodynamically, dynamically, mechanically, and thermally stable and presents multiple Ru and B sites for the HER on the basal plane. The estimated Gibbs free energy for hydrogen adsorption at a Ru site is approaching zero (-8.8 meV), suggesting its excellent HER performance. The RuB4 monolayer is a Dirac nodal loop semimetal with high Fermi velocities, which can accelerate charge transfer between catalysts and reaction intermediates. The RuB4 monolayer is an auxetic material with an out-of-plane negative Poisson's ratio, implying its novel mechanical properties. This work provides an example of using a Dirac nodal loop semimetal for high-performance HER catalysts, which is a promising alternative to the known catalysts with trivial metallic properties.

Automated summary

In this study, by using first principles computations, we predicted that a two-dimensional Dirac nodal loop semimetal, RuB4, can be a superior catalyst for the hydrogen evolution reaction (HER) with high carrier mobility, activity, and an active basal plane. The RuB4 monolayer is thermodynamically, dynamically, mechanically, and thermally stable, and provides multiple Ru and B sites for the HER on the basal plane. It also shows high Fermi velocities and novel mechanical properties due to its Dirac nodal loop semimetal structure.