Study of In-Plane and Interlayer Interactions During Aluminum Fluoride Intercalation in Graphite: Implications for the Development of Rechargeable Batteries

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dc.citation.issue18
dc.citation.rankM21
dc.citation.spage16977
dc.citation.volume6
dc.contributor.authorRodríguez, Sindy
dc.contributor.authorCandia, Adriana
dc.contributor.authorStanković, Igor
dc.contributor.authorPasseggi, Mario
dc.contributor.authorRuano, Gustavo
dc.date.accessioned2024-06-11T09:06:11Z
dc.date.available2024-06-11T09:06:11Z
dc.date.issued2023-11
dc.description.abstractThe electrolyte intercalation mechanism facilitates the insertion and extraction of charge into the electrode material in rechargeable batteries. Aluminum fluoride (AlF3) has been used as an electrolyte in rechargeable aluminum batteries with graphite electrodes, demonstrating improved reversibility of battery charging and discharging processes; however, the intercalation mechanism of this neutral molecule in graphite is so far unknown. In this work, we combine scanning tunneling microscopy (STM) in ultrahigh vacuum conditions, calculations based on density functional theory, and large-scale molecular dynamics simulations to reveal the mechanism of AlF3 intercalation in highly oriented pyrolytic graphite (HOPG). We report the formation of AlF3 molecule clusters between graphite layers and their self-assembly by graphene buckling-mediated interactions and explain the origin and distribution of superficial blisters in the material. Our findings have implications for understanding the relationship between the mobility and clustering of molecules and the expansion of the anode material. This, in turn, paves the way for future enhancements in the performance of energy storage systems.
dc.identifier.doi10.1021/acsanm.3c03120
dc.identifier.issn2574-0970
dc.identifier.issn2574-0970
dc.identifier.scopus2-s2.0-85171897756
dc.identifier.urihttps://pub.ipb.ac.rs/handle/123456789/68
dc.identifier.wos001061242400001
dc.language.isoen
dc.publisherAmerican Chemical Society (ACS)
dc.relation.ispartofACS Applied Nano Materials
dc.relation.ispartofabbrACS Appl. Nano Mater.
dc.rightsrestrictedAccess
dc.titleStudy of In-Plane and Interlayer Interactions During Aluminum Fluoride Intercalation in Graphite: Implications for the Development of Rechargeable Batteries
dc.typeArticle
dc.type.versionpublishedVersion
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