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An evolutionary-driven AI model discovering redox-stable organic electrode materials for alkali-ion batteries
Uppsala University, Sweden.
Uppsala University, Sweden.
Karlstad University, Faculty of Health, Science and Technology (starting 2013), Department of Engineering and Physics (from 2013). Uppsala University, Sweden.ORCID iD: 0000-0001-5192-0016
2023 (English)In: Energy Storage Materials, ISSN 2405-8289, E-ISSN 2405-8297, Vol. 61, article id 102865Article in journal (Refereed) Published
Abstract [en]

Data-driven approaches have been revolutionizing materials science and materials discovery in the past years. Especially when coupled with other computational physics methods, they can be applied in complex high-throughput schemes to discover novel materials, e.g. for batteries. In this direction, the present work provides a robust AI-driven framework, to accelerate the discovery of novel organic-based materials for Li-, Na- and K-ion batteries. This platform is able to predict the open-circuit voltage of the respective battery and provide an initial assessment of the materials redox stability. The model was employed to screen 45 million small molecules in the search for novel high-potential cathodes, resulting in a proposed shortlist of 3202, 689 and 702 novel compounds for Li-, Na- and K-ion batteries, respectively, considering only the redox stable candidates. 

Place, publisher, year, edition, pages
Elsevier, 2023. Vol. 61, article id 102865
Keywords [en]
Batteries, Artificial intelligence, Organic electrode, High-voltage cathode material, Redox stability
National Category
Materials Chemistry Physical Chemistry
Research subject
Physics
Identifiers
URN: urn:nbn:se:kau:diva-96415DOI: 10.1016/j.ensm.2023.102865ISI: 001053590000001Scopus ID: 2-s2.0-85166955764OAI: oai:DiVA.org:kau-96415DiVA, id: diva2:1789625
Funder
Swedish Research Council, 2018-04506, 2020-05223Swedish Energy Agency, 45420-1Linköpings universitetAvailable from: 2023-08-21 Created: 2023-08-21 Last updated: 2023-09-11Bibliographically approved

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Araujo, Moyses

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