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dc.contributor.authorHuang, JXen
dc.contributor.authorCsányi, Gen
dc.contributor.authorZhao, JBen
dc.contributor.authorCheng, Jen
dc.contributor.authorDeringer, Volkeren
dc.date.accessioned2019-07-25T13:35:55Z
dc.date.available2019-07-25T13:35:55Z
dc.date.issued2019-01-01en
dc.identifier.issn2050-7488
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/294898
dc.description.abstractGraphite and non-graphitising (“hard”) carbons are important anode materials for battery technologies. The electrochemical intercalation of alkali metals in graphite has been widely studied by first-principles density-functional theory (DFT). However, similar investigations of disordered “hard” and nanoporous carbons have been challenging due to the structural complexity involved. Here, we combine DFT with machine-learning (ML) methods to study the intercalation of alkali metal (Li, Na, K) atoms in model carbon systems over a range of densities and degrees of disorder. We use a stochastic approach to compute voltage–filling profiles, studying the three metal species side-by-side, and we analyse the ionic charges of metal atoms as a function of filling. Our study provides atomic-scale insight into the intercalation of all three alkali metals that are relevant to batteries, and it thereby makes a key step towards the DFT/ML-driven modelling of energy materials.
dc.publisherRoyal Society of Chemistry
dc.rightsAll rights reserved
dc.rights.uri
dc.titleFirst-principles study of alkali-metal intercalation in disordered carbon anode materialsen
dc.typeArticle
prism.endingPage19080
prism.issueIdentifier32en
prism.publicationDate2019en
prism.publicationNameJournal of Materials Chemistry Aen
prism.startingPage19070
prism.volume7en
dc.identifier.doi10.17863/CAM.41986
dcterms.dateAccepted2019-07-20en
rioxxterms.versionofrecord10.1039/c9ta05453gen
rioxxterms.versionAM*
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2019-01-01en
dc.contributor.orcidDeringer, Volker [0000-0001-6873-0278]
dc.identifier.eissn2050-7496
rioxxterms.typeJournal Article/Reviewen
pubs.funder-project-idEPSRC (EP/P022596/1)
pubs.funder-project-idLeverhulme Trust (ECF-2017-278)
pubs.funder-project-idIsaac Newton Trust (17.08(c))
cam.orpheus.successThu Jan 30 10:41:34 GMT 2020 - Embargo updated*
rioxxterms.freetoread.startdate2020-01-01


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