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2023 Roadmap on molecular modelling of electrochemical energy materials

dc.contributor.authorZhang, Chao
dc.contributor.authorCheng, Jun
dc.contributor.authorChen, Yiming
dc.contributor.authorChan, Maria K. Y.
dc.contributor.authorCai, Qiong
dc.contributor.authorCarvalho, Rodrigo P.
dc.contributor.authorMarchiori, Cleber F. N.
dc.contributor.authorBrandell, Daniel
dc.contributor.authorAraujo, C. Moyses
dc.contributor.authorChen, Ming
dc.contributor.authorJi, Xiangyu
dc.contributor.authorFeng, Guang
dc.contributor.authorGoloviznina, Kateryna
dc.contributor.authorServa, Alessandra
dc.contributor.authorSalanne, Mathieu
dc.contributor.authorMandai, Toshihiko
dc.contributor.authorHosaka, Tomooki
dc.contributor.authorAlhanash, Mirna
dc.contributor.authorJohansson, Patrik
dc.contributor.authorQiu, Yun-Ze
dc.contributor.authorXiao, Hai
dc.contributor.authorEikerling, Michael
dc.contributor.authorJinnouchi, Ryosuke
dc.contributor.authorMelander, Marko M.
dc.contributor.authorKastlunger, Georg
dc.contributor.authorBouzid, Assil
dc.contributor.authorPasquarello, Alfredo
dc.contributor.authorShin, Seung-Jae
dc.contributor.authorKim, Minho M.
dc.contributor.authorKim, Hyungjun
dc.contributor.authorSchwarz, Kathleen
dc.contributor.authorSundararaman, Ravishankar
dc.date.accessioned2023-12-14T09:29:52Z
dc.date.available2023-12-14T09:29:52Z
dc.date.issued2023
dc.identifier.citationZhang, C., Cheng, J., Chen, Y., Chan, M. K. Y., Cai, Q., Carvalho, R. P., Marchiori, C. F. N., Brandell, D., Araujo, C. M., Chen, M., Ji, X., Feng, G., Goloviznina, K., Serva, A., Salanne, M., Mandai, T., Hosaka, T., Alhanash, M., Johansson, P., . . . Sundararaman, R. (2023). 2023 Roadmap on molecular modelling of electrochemical energy materials. <i>JPhys Energy</i>, <i>5</i>(4), Article 041501. <a href="https://doi.org/10.1088/2515-7655/acfe9b" target="_blank">https://doi.org/10.1088/2515-7655/acfe9b</a>
dc.identifier.otherCONVID_194675543
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/92337
dc.description.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, CO2 reduction reaction, and fuel cell applications.en
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherIOP Publishing
dc.relation.ispartofseriesJPhys Energy
dc.rightsCC BY 4.0
dc.subject.otherelectrochemical interfaces
dc.subject.otherdensity-functional theory
dc.subject.othermolecular dynamics simulation
dc.subject.otherelectrochemical energy storage
dc.subject.othermachine learning
dc.subject.otherelectrocatalysis
dc.title2023 Roadmap on molecular modelling of electrochemical energy materials
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202312148327
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineFysikaalinen kemiafi
dc.contributor.oppiaineNanoscience Centerfi
dc.contributor.oppiaineKemiafi
dc.contributor.oppiaineResurssiviisausyhteisöfi
dc.contributor.oppiainePhysical Chemistryen
dc.contributor.oppiaineNanoscience Centeren
dc.contributor.oppiaineChemistryen
dc.contributor.oppiaineSchool of Resource Wisdomen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.type.coarhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatuspeerReviewed
dc.relation.issn2515-7655
dc.relation.numberinseries4
dc.relation.volume5
dc.type.versionpublishedVersion
dc.rights.copyright© 2023 The Author(s). Published by IOP Publishing Ltd
dc.rights.accesslevelopenAccessfi
dc.subject.ysotiheysfunktionaaliteoria
dc.subject.ysomolekyylidynamiikka
dc.subject.ysoelektrokatalyysi
dc.subject.ysosähkökemia
dc.subject.ysokoneoppiminen
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p28852
jyx.subject.urihttp://www.yso.fi/onto/yso/p29332
jyx.subject.urihttp://www.yso.fi/onto/yso/p38660
jyx.subject.urihttp://www.yso.fi/onto/yso/p8093
jyx.subject.urihttp://www.yso.fi/onto/yso/p21846
dc.rights.urlhttps://creativecommons.org/licenses/by/4.0/
dc.relation.doi10.1088/2515-7655/acfe9b
jyx.fundinginformationThis project has received funding from the European Research Council (ERC) under the European Unions Horizon 2020 research and innovation programme (Grant Agreement No. 949012). This work was partially supported by the Wallenberg Initiative Materials Science for Sustainability (WISE) funded by the Knut and Alice Wallenberg Foundation (KAW). J C is grateful for the funding support from the National Natural Science Foundation of China (Grant Nos. 21861132015, 21991151, 21991150 and 22021001).
dc.type.okmA1


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