Journal
MATERIALS TODAY ENERGY
Volume 28, Issue -, Pages -Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.mtener.2022.101083
Keywords
Theoretical electrochemistry; Nanocatalysts; Solid /liquid interface; Machine learning
Funding
- Ministry of Cultureand Science of the Federal State of North Rhine-Westphalia (NRWReturn Grant)
- Deutsche Forschungsgemeinschaft under Germany's Excellence Strategy [EXC 2033-390677874 - RESOLV]
- COST (European Cooperation in Science and Technology) [18234]
- [CRC/TRR247]
- [388390466-TRR 247]
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This article discusses the common challenges in modeling nanostructured catalysts for energy conversion and storage applications and introduces machine learning techniques as a potential solution to overcome these challenges.
Computational approaches to describe catalysts under electrochemical conditions are steadily increasing. Yet, particularly the theoretical description of nanostructured catalysts, which have the advantage of a high surface area or unique electronic properties through refined synthetic protocols, is still hampered by the occurrence of pitfalls that need to be circumvented. In this perspective, we aim to introduce the reader to common pitfalls in the modeling of nanostructured catalysts with applications in energy conversion and storage, and we discuss the application of machine learning techniques as a potential solution to overcome the associated gaps. (C) 2022 The Author(s). Published by Elsevier Ltd.
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