Zhang_2023_J._Phys._Energy_5_041501.pdf
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2023 Roadmap on molecular modelling of electrochemical energy materials

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.
Main Authors
Zhang, Chao Cheng, Jun Chen, Yiming Chan, Maria K. Y. Cai, Qiong Carvalho, Rodrigo P. Marchiori, Cleber F. N. Brandell, Daniel Araujo, C. Moyses Chen, Ming Ji, Xiangyu Feng, Guang Goloviznina, Kateryna Serva, Alessandra Salanne, Mathieu Mandai, Toshihiko Hosaka, Tomooki Alhanash, Mirna Johansson, Patrik Qiu, Yun-Ze Xiao, Hai Eikerling, Michael Jinnouchi, Ryosuke Melander, Marko M. Kastlunger, Georg Bouzid, Assil Pasquarello, Alfredo Shin, Seung-Jae Kim, Minho M. Kim, Hyungjun Schwarz, Kathleen Sundararaman, Ravishankar
Format
Articles Research article
Published
2023
Series
JPhys Energy
Subjects
electrochemical interfaces
density-functional theory
molecular dynamics simulation
electrochemical energy storage
machine learning
electrocatalysis
tiheysfunktionaaliteoria
molekyylidynamiikka
elektrokatalyysi
sähkökemia
koneoppiminen
Publication in research information system
https://converis.jyu.fi/converis/portal/detail/Publication/194675543
Publisher
IOP Publishing
The permanent address of the publication
https://urn.fi/URN:NBN:fi:jyu-202312148327Käytä tätä linkitykseen.
Review status
Peer reviewed
ISSN
2515-7655
DOI
https://doi.org/10.1088/2515-7655/acfe9b
Language
English
Published in
JPhys Energy
Citation
  • Zhang, C., Cheng, J., Chen, Y., Chan, M. K. Y., Cai, Q., Carvalho, R. P., Marchiori, C. F. N., Brandell, D., Araujo, C. M., Chen, M., Ji, X., Feng, G., Goloviznina, K., Serva, A., Salanne, M., Mandai, T., Hosaka, T., Alhanash, M., Johansson, P., . . . Sundararaman, R. (2023). 2023 Roadmap on molecular modelling of electrochemical energy materials. JPhys Energy, 5(4), Article 041501. https://doi.org/10.1088/2515-7655/acfe9b
License
CC BY 4.0Open Access
Additional information about funding
This project has received funding from the European Research Council (ERC) under the European Unions Horizon 2020 research and innovation programme (Grant Agreement No. 949012). This work was partially supported by the Wallenberg Initiative Materials Science for Sustainability (WISE) funded by the Knut and Alice Wallenberg Foundation (KAW). J C is grateful for the funding support from the National Natural Science Foundation of China (Grant Nos. 21861132015, 21991151, 21991150 and 22021001).
Copyright© 2023 The Author(s). Published by IOP Publishing Ltd

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