Fundamentals, Applications, and Perspectives of Liquid Metals in Catalysis: An Overview of Molecular Simulations

Abstract

The liquid metal catalysts present catalytic systems with dynamic interfaces and mobile active atoms. The origin of catalytic performance in such a liquid phase system has remained elusive for the rational design of efficient liquid metal catalysts. A detailed understanding of the atomistic structure and fundamental chemistry at the interface of liquid metals would optimize materials for catalytic reactions. However, there has been limited success in fully addressing the atomic-level structural arrays of liquid metal catalysts and their reaction mechanisms in catalysis. Recently, liquid metals have emerged as catalysts with advantageous characteristics for a wide range of applications. This ..