Two dimensional LiMgAs; a novel Topological Quantum Catalyst for Hydrogen Evolution Reaction (2204.08926v1)

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.