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 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.

2023 Pioneers in Energy Research: Shizhang Qiao

“…The review includes transition metal decoration, heteroatom doping, and multi-heteroatom co-doping methods of the carbon-based catalysts. Zhi et al reviewed comprehensively the development of liquid metals as catalysts with advantageous characteristics for a wide range of applications (such as thermocatalytic H 2 production, methanol synthesis, etc.). This review explores the fundamental properties and reaction chemistry of liquid metal catalysts.…”

Liquid Metal-Assisted Acylation of Phenols over Zeolite Catalysts

“…In comparison to organic solvents, liquid metals (LMs) can be used with fewer temperature limitations. A LM is a rapidly developing area for different applications. − Low melting point, easy recovery, high mobility, and high surface energy are the main advantages of LM for catalysis. It is reported that bimetallic catalysts based on supported Ni, Pd, and Pt promoted with Ga have demonstrated high selectivity, activity, and stability in hydrogenation and dehydrogenation reactions. − The reaction proceeds on the intermetallic surface with modification of the electronic structure and isolation of the metal active sites.…”

The Spin–Orbit Effect on the Electronic Structures, Refractive Indices, and Birefringence of X2PO4I (X = Pb, Sn, Ba and Sr): A First-Principles Investigation

“…Post-transition metal cations, including Pb 2+ , Sn 2+ , Bi 3+ , and Sb 3+ , have a wide variety of applications in electrochemical energy storage [1,2] high-temperature superconductivity [3][4][5], catalysis [5][6][7], gas sensors [8][9][10], birefringent material [11][12][13][14], nonlinear optical crystals [15][16][17][18], etc. By analyzing many existing studies, it was found that the introduction of post-transition metal cations containing stereochemically active lone-pair electrons is a good strategy to enhance optical properties.…”