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
review explores the fundamental properties and reaction chemistry
of liquid metal catalysts. Recent advances in liquid metal research
are outlined with respect to thermal, electrochemical, and other catalysis.
Considering available density functional theory calculations and ab initio molecular dynamics simulations, we highlight the
exceptional capabilities of molecular simulation approaches in characterizing
the surface structures, electronic properties, and catalytic properties
of liquid metals and alloys on the atomic level. Furthermore, we discuss
the current simulation challenges for liquid metal systems and outline
how molecular simulation approaches can contribute to developing liquid
metals in catalysis.