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2023 Roadmap on molecular modelling of electrochemical energy materials
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry. (Wallenberg Initiative Materials Science for Sustainability)ORCID iD: 0000-0002-7167-0840
Xiamen Univ, Coll Chem & Chem Engn, IChEM, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China..
Ctr Nanoscale Mat, Argonne Natl Lab, 9700 Cass Ave, Lemont, IL 60439 USA..ORCID iD: 0000-0002-1501-5550
Ctr Nanoscale Mat, Argonne Natl Lab, 9700 Cass Ave, Lemont, IL 60439 USA..
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2023 (English)In: Journal of Physics: Energy, E-ISSN 2515-7655, Vol. 5, no 4, article id 041501Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
Institute of Physics Publishing (IOPP), 2023. Vol. 5, no 4, article id 041501
Keywords [en]
electrochemical interfaces, density-functional theory, molecular dynamics simulation, electrochemical energy storage, machine learning, electrocatalysis
National Category
Materials Chemistry Energy Engineering
Research subject
Chemistry with specialization in Materials Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-518005DOI: 10.1088/2515-7655/acfe9bISI: 001090149100001OAI: oai:DiVA.org:uu-518005DiVA, id: diva2:1819803
Available from: 2023-12-15 Created: 2023-12-15 Last updated: 2024-01-25Bibliographically approved

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Zhang, ChaoCarvalho, Rodrigo P.Brandell, DanielAraujo, C. Moyses

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