Two dimensional LiMgAs; a novel Topological Quantum Catalyst for Hydrogen Evolution Reaction

TL;DR

This paper demonstrates that 2D topological insulator LiMgAs exhibits exceptional catalytic activity for hydrogen evolution, leveraging conducting edge states to achieve low Gibbs free energy and enhance catalytic efficiency.

Contribution

It introduces the concept of using 2D topological insulators as quantum catalysts, showing LiMgAs's edge states significantly improve hydrogen evolution reaction performance.

Findings

Gibbs free energy as low as -0.02 eV for LiMgAs in HER

Edge states in 2D TIs facilitate catalytic activity

Potential extension to other 2D topological insulators

Abstract

Quantum materials such as Topological Insulators (TI) have been promising due to diverse applications of their robust surface/edge states in the bulk (3D) and two-dimensional (2D) regime. Such conducting surface states in 3D systems, host "\textit{electron bath}" which are known to facilitate catalysis. However, the analogous effects in 2D scenarios wherein, conducting helical edge states giving rise to Fermionic accumulation has been scarcely addressed. Using density functional theory based \textit{first-principles} calculations, we demonstrate that, the conducting edge states in 2D TI such as LiMgAs can be exploited to facilitate excellent catalytic response towards Hydrogen evolution reactions. The Gibbs free energy in such cases was found to be as low as $-$0.02 eV which is quite superior as compared to other materials reported in literature. The concept presented herein can be extended to other well known 2D TI and used to realise novel topological quantum catalysts for ultra-high performance and efficient catalytic applications.