论文标题
二维林加斯；一种用于氢进化反应的新型拓扑量子催化剂
Two dimensional LiMgAs; a novel Topological Quantum Catalyst for Hydrogen Evolution Reaction
论文作者
论文摘要
量子材料（例如拓扑绝缘子（TI））由于其在散装（3D）和二维（2D）方面的稳健表面/边缘状态的多样化而有希望。这种传导表面状态在3D系统中，主机“ \ textIt {electron Bath}”，已知可以促进催化。然而，在2D情况下，导致螺旋边缘状态导致费米子积累的类似效应几乎没有得到解决。使用基于密度函数理论的\ TextIt {First-principles}计算，我们证明，可以利用2D TI（例如Limgas）中的传导边缘状态，以促进对氢进化反应的出色催化反应。在这种情况下，吉布斯自由能的低至$ -0.02 eV，与文献中报道的其他材料相比，这相当优越。本文提出的概念可以扩展到其他众所周知的2D TI，并用于实现新型的拓扑量子催化剂，以进行超高的性能和有效的催化应用。
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.
