2023 roadmap on molecular modelling of electrochemical energy materials

IF 7 3区材料科学 Q1 ENERGY & FUELS

Journal of Physics-Energy Pub Date : 2023-10-01 DOI:10.1088/2515-7655/acfe9b

Chao Zhang, Jun Cheng, Yiming Chen, Maria Chan, Qiong Cai, Rodrigo P Carvalho, Cleber F N Marchiori, Daniel Brandell, C Moyses Araujo, Ming Chen, Xiangyu Ji, Guang Feng, Kateryna Goloviznina, Alessandra Serva, Mathieu Salanne, Toshihiko Mandai, Tomooki Hosaka, Mirna Alhanash, Patrik Johansson, Yunze Qiu, Hai Xiao, Michael H Eikerling, Ryosuke Jinnouchi, Marko M Melander, Georg Kastlunger, Assil Bouzid, Alfredo Pasquarello, Seung-Jae Shin, Minho M Kim, Hyungjun Kim, Kathleen Schwarz, Ravishankar Sundararaman

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引用次数: 1

Abstract

New materials for electrochemical energy storage and conversion are the key to the electrification and sustainable development of our modern societies. Molecular modelling based on the principles of quantum mechanics and statistical mechanics as well as empowered by machine learning techniques can help us to understand, control and design electrochemical energy materials at atomistic precision. Therefore, this roadmap, which is a collection of authoritative opinions, serves as a gateway for both the experts and the beginners to have a quick overview of the current status and corresponding challenges in molecular modelling of electrochemical energy materials for batteries, supercapacitors, CO2 reduction reaction, and fuel cell applications.

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2023电化学能源材料分子建模路线图

用于电化学储能和转换的新型材料是实现现代社会电气化和可持续发展的关键。基于量子力学和统计力学原理以及机器学习技术的分子建模可以帮助我们在原子精度上理解、控制和设计电化学能源材料。因此，本路线图汇集了权威观点，为专家和初学者提供了一个门户，可以快速概述电池、超级电容器、CO 2还原反应和燃料电池应用中电化学能源材料分子建模的现状和相应的挑战。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Physics-Energy Multiple-

CiteScore

10.90

自引率

1.40%

发文量

期刊介绍： The Journal of Physics-Energy is an interdisciplinary and fully open-access publication dedicated to setting the agenda for the identification and dissemination of the most exciting and significant advancements in all realms of energy-related research. Committed to the principles of open science, JPhys Energy is designed to maximize the exchange of knowledge between both established and emerging communities, thereby fostering a collaborative and inclusive environment for the advancement of energy research.