2023 Roadmap on molecular modelling of electrochemical energy materials

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

doi:10.1088/2515-7655/acfe9b

Title: 2023 Roadmap on molecular modelling of electrochemical energy materials

Journal Article · 29 October 2023 · JPhys Energy

DOI: https://doi.org/10.1088/2515-7655/acfe9b · OSTI ID:2204077

;

; Chen, Ming; Ji, Xiangyu;

;

; Hosaka, Tomooki; Alhanash, Mirna;

; Qiu, Yun-Ze more »

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, CO ₂ reduction reaction, and fuel cell applications.

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Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357; SC0022247

OSTI ID:: 2204077

Alternate ID(s):: OSTI ID: 2513890; OSTI ID: 2007122

Journal Information:: JPhys Energy, Journal Name: JPhys Energy Journal Issue: 4 Vol. 5; ISSN 2515-7655

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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