2023 Roadmap on molecular modelling of electrochemical energy materials
Reviewartikel, 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.
molecular dynamics simulation
electrochemical interfaces
density-functional theory
electrocatalysis
electrochemical energy storage
machine learning
Författare
Chao Zhang
Uppsala universitet
Jun Cheng
Xiamen University
Yiming Chen
Argonne National Laboratory
Maria K.Y. Chan
Argonne National Laboratory
Qiong Cai
Faraday Institution
University of Surrey
Rodrigo P. Carvalho
Uppsala universitet
Cleber F.N. Marchiori
Karlstads universitet
D. Brandell
Uppsala universitet
C. Moyses Araujo
Karlstads universitet
Uppsala universitet
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
Sorbonne Université
Alessandra Serva
Sorbonne Université
Mathieu Salanne
Institut Universitaire de France
Sorbonne Université
Toshihiko Mandai
National Institute for Materials Science (NIMS)
Tomooki Hosaka
Tokyo University of Science
Mirna Alhanash
Chalmers, Fysik, Materialfysik
Patrik Johansson
Chalmers, Fysik, Materialfysik
Alistore - European Research Institute
Yun Ze Qiu
Tsinghua University
Hai Xiao
Tsinghua University
Michael Eikerling
RWTH Aachen University
Ryosuke Jinnouchi
Toyota Group
Marko M. Melander
Jyväskylän Yliopisto
Georg Kastlunger
Danmarks Tekniske Universitet (DTU)
Assil Bouzid
Centre Européen de la Céramique
Alfredo Pasquarello
Ecole Polytechnique Federale de 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
JPhys Energy
2515-7655 (eISSN)
Vol. 5 4 041501Battery Interface Genome - Materials Acceleration Platform - BIG-MAP
Europeiska kommissionen (EU) (EC/H2020/957189), 2020-09-01 -- 2023-08-31.
Ämneskategorier (SSIF 2011)
Energiteknik
Materialkemi
DOI
10.1088/2515-7655/acfe9b