2023 Roadmap on molecular modelling of electrochemical energy materials
Review article, 2023
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.
electrochemical interfaces
machine learning
molecular dynamics simulation
density-functional theory
electrochemical energy storage
electrocatalysis
Author
Chao Zhang
Uppsala University
Jun Cheng
Xiamen University
Yiming Chen
Argonne National Laboratory
Maria K.Y. Chan
Argonne National Laboratory
Qiong Cai
The Faraday Institution
University of Surrey
Rodrigo P. Carvalho
Uppsala University
Cleber F.N. Marchiori
Karlstad University
D. Brandell
Uppsala University
C. Moyses Araujo
Uppsala University
Karlstad University
Ming Chen
Huazhong University of Science and Technology
Xiangyu Ji
Huazhong University of Science and Technology
Guang Feng
Huazhong University of Science and Technology
Kateryna Goloviznina
Physicochimie des Electrolytes et Nanosystèmes Interfaciaux
Alessandra Serva
Physicochimie des Electrolytes et Nanosystèmes Interfaciaux
Mathieu Salanne
Physicochimie des Electrolytes et Nanosystèmes Interfaciaux
Institut Universitaire de France
Toshihiko Mandai
National Institute for Materials Science (NIMS)
Tomooki Hosaka
Tokyo University of Science
Mirna Alhanash
Chalmers, Physics, Materials Physics
Patrik Johansson
Chalmers, Physics, Materials Physics
Alistore - European Research Institute
Yun Ze Qiu
Tsinghua University
Hai Xiao
Tsinghua University
Michael Eikerling
RWTH Aachen University
Ryosuke Jinnouchi
Toyota Central Research Development Laboratory Inc
Marko M. Melander
University of Jyväskylä
Georg Kastlunger
Technical University of Denmark (DTU)
Assil Bouzid
Centre Européen de la Céramique
Alfredo Pasquarello
Swiss Federal Institute of Technology in Lausanne (EPFL)
Seung Jae Shin
Yonsei University
Korea Advanced Institute of Science and Technology (KAIST)
Minho M. Kim
Korea Advanced Institute of Science and Technology (KAIST)
Hyungjun Kim
Korea Advanced Institute of Science and Technology (KAIST)
Kathleen Schwarz
National Institute of Standards and Technology (NIST)
Ravishankar Sundararaman
Rensselaer Polytechnic Institute
Published in
JPhys Energy
2515-7655 (eISSN)
Vol. 5 Issue 4 art. no 041501Research Project(s)
Battery Interface Genome - Materials Acceleration Platform - BIG-MAP
European Commission (EC) (EC/H2020/957189), 2020-09-01 -- 2023-08-31.
Categorizing
Subject Categories (SSIF 2011)
Energy Engineering
Materials Chemistry
Identifiers
DOI
10.1088/2515-7655/acfe9b