基于第一原理的电化学反应大规范计算

IF 3.1 4区 工程技术 Q2 ELECTROCHEMISTRY
Ryosuke Jinnouchi
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引用次数: 0

摘要

本文介绍了电化学中几种代表性电子结构计算方法的基于第一原理的大规范形式,这些方法对于阐明电化学反应的原子尺度机理和发现设计先进材料的指导原则至关重要。虽然大多数应用仍依赖于在绝对零度下通过静态计算获得的近似结构,但更严格的分子动力学模拟的基础理论也在不断发展。我将讨论把这些理论与新兴的机器学习原子间势结合起来的方法,并提出这种方法可以为纯粹从第一原理预测有限温度下电化学反应的热力学和动力学铺平道路。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Grand-Canonical First Principles-Based Calculations of Electrochemical Reactions
This article introduces the first principles-based grand-canonical formalisms of several representative electronic structure calculation methods in electrochemistry, which are essential for elucidating the atomic-scale mechanisms of electrochemical reactions and discovering the guiding principles for designing advanced materials. While most applications still rely on approximate structures obtained by static calculations at absolute zero, the foundational theories of more rigorous molecular dynamics simulations are also developing. I discuss methods that combine these theories with emerging machine-learning interatomic potentials, suggesting that this approach could pave the way to predict the thermodynamics and kinetics of electrochemical reactions at finite temperatures purely from first principles.
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来源期刊
CiteScore
7.20
自引率
12.80%
发文量
1369
审稿时长
1.5 months
期刊介绍: The Journal of The Electrochemical Society (JES) is the leader in the field of solid-state and electrochemical science and technology. This peer-reviewed journal publishes an average of 450 pages of 70 articles each month. Articles are posted online, with a monthly paper edition following electronic publication. The ECS membership benefits package includes access to the electronic edition of this journal.
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