Mostra el registre d'ítem simple

dc.contributor.authorPolek, Anna
dc.contributor.authorCazorla Silva, Claudio
dc.contributor.authorKundu, Dipan
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física
dc.date.accessioned2021-04-27T08:41:50Z
dc.date.available2021-12-11T01:28:30Z
dc.date.issued2020-12-10
dc.identifier.citationPolek, A.; Cazorla, C.; Kundu, D. Nature of alkali ion conduction and reversible Na-ion storage in hybrid formate framework materials. "The journal of physical chemistry. Part C, nanomaterials and interfaces", 10 Desembre 2020, vol. 124, núm. 49, p. 26714-26721.
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/2117/344538
dc.description.abstractThe cost advantage of Na-ion batteries has spurred intensive research effort in the last ten years to develop reversible Na+ storage materials. While classic host materials – analogous to the Liion system – are potentially straightforward targets, sluggish Na+ diffusion in many inorganic structures limit options. In this regard, open framework inorganic-organic hybrids like metalorganic framework materials are considered as viable alternatives. Herein we introduce heterometallic formate frameworks as potential candidates for reversible Na+ storage. In a first, we present a microwave solvothermal strategy for rapid synthesis of phase pure microcrystalline Na2Co(HCO2)4 and AB(HCO2)3 (A: Li/Na; B: Co/Mn). By combining indepth impedance analysis with ab-initio molecular dynamics simulation, we reveal that the Li+ /Na+ conduction – which follows a ‘pinball’ mechanism – in these materials is extrinsic defect dominated. Calculation suggests that a librational motion of the formate anions facilitates the diffusion of Na+ compared to Li+ , explaining the origin of anomalously higher ionic conductivity for the Na analogue compared to the Li one. Preliminary electrochemical investigation reveals reversible Na+ storage in Na2Co(HCO2)4 and NaMn(HCO2)3 at an average voltage of 2.5-3 V.
dc.format.extent8 p.
dc.language.isoeng
dc.subjectÀrees temàtiques de la UPC::Física
dc.subject.lcshAlkali metal ions
dc.subject.otherInorganic-organic hybrids
dc.subject.otherFormate framework materials
dc.subject.otherNa-ion conduction
dc.subject.otherReversible Na+ storage
dc.subject.otherMicrowave synthesis
dc.titleNature of alkali ion conduction and reversible Na-ion storage in hybrid formate framework materials
dc.typeArticle
dc.subject.lemacMetalls
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity
dc.identifier.doi10.1021/acs.jpcc.0c09783
dc.description.peerreviewedPeer Reviewed
dc.relation.publisherversionhttps://pubs.acs.org/doi/10.1021/acs.jpcc.0c09783
dc.rights.accessOpen Access
local.identifier.drac30423970
dc.description.versionPostprint (author's final draft)
local.citation.authorPolek, A.; Cazorla, C.; Kundu, D.
local.citation.publicationNameThe journal of physical chemistry. Part C, nanomaterials and interfaces
local.citation.volume124
local.citation.number49
local.citation.startingPage26714
local.citation.endingPage26721


Fitxers d'aquest items

Thumbnail

Aquest ítem apareix a les col·leccions següents

Mostra el registre d'ítem simple