Abstract
AbstractNew 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, CO2reduction reaction, and fuel cell applications.
Funder
Labex
French National Research Agency
Sweden’s Innovation Agency
STORE-EX
Research Program
HGF
GPAW
Academy of Finland
National Key Research and Development Project
KAKENHI
Initiative Scientific Research Program
Tsinghua University
Frontier Youth Team
Program for HUST Academic
European Union
China Postdoctoral Science Foundation
Faraday Institution
National Natural Science Foundation of China
Swedish Research Council
OPERA
BES
AI
Knut and Alice Wallenberg Foundation
European Research Council
Samsung
DOE, Office of Basic Energy Sciences
the U.S. Department of Energy, Office of Science, Basic Energy Sciences
Science and Technology Foundation
Early Career award
Swedish Energy Agency
U.S. Department of Energy Office of Science User Facility
Center for Nanoscale Materials
Office of Science
U.S. Department of Energy
Japan Science and Technology Agency
NEXT Center of Innovation
JSPS
Japan Society for the Promotion of Science
Subject
Materials Chemistry,General Energy,Materials Science (miscellaneous)
Cited by
11 articles.
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