液态金属催化的基础知识、应用和前景：分子模拟概述,Energy & Fuels

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液态金属催化的基础知识、应用和前景：分子模拟概述
Energy & Fuels ( IF 5.2 ) Pub Date : 2023-10-05 , DOI: 10.1021/acs.energyfuels.3c02754
Xing Zhi ₁ , Fangxi Xie _{2,

3} , Ali Zavabeti _{2,

4} , Gang Kevin Li ₂ , Dalton J.E. Harvie ₂ , Ella Kashi ₂ , Robin J. Batterham ₂ , Jefferson Zhe Liu ₁

Affiliation

液态金属催化剂呈现出具有动态界面和移动活性原子的催化体系。对于高效液态金属催化剂的合理设计来说，这种液相系统中催化性能的起源仍然难以捉摸。对液态金属界面的原子结构和基础化学的详细了解将优化催化反应的材料。然而，在全面解决液态金属催化剂的原子级结构阵列及其催化反应机制方面取得的成功有限。最近，液态金属已成为具有广泛应用的有利特性的催化剂。本综述探讨了液态金属催化剂的基本性质和反应化学。概述了液态金属研究在热催化、电化学和其他催化方面的最新进展。考虑到可用的密度泛函理论计算和从头算分子动力学模拟，我们强调了分子模拟方法在原子水平上表征液态金属和合金的表面结构、电子特性和催化特性方面的卓越能力。此外，我们讨论了液态金属系统当前的模拟挑战，并概述了分子模拟方法如何有助于开发催化领域的液态金属。

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

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.

更新日期：2023-10-05

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