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Nature of alkali ion conduction and reversible Na-ion storage in hybrid formate framework materials
dc.contributor.author | Polek, Anna |
dc.contributor.author | Cazorla Silva, Claudio |
dc.contributor.author | Kundu, Dipan |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament de Física |
dc.date.accessioned | 2021-04-27T08:41:50Z |
dc.date.available | 2021-12-11T01:28:30Z |
dc.date.issued | 2020-12-10 |
dc.identifier.citation | Polek, 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.issn | 1932-7447 |
dc.identifier.uri | http://hdl.handle.net/2117/344538 |
dc.description.abstract | The 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.extent | 8 p. |
dc.language.iso | eng |
dc.subject | Àrees temàtiques de la UPC::Física |
dc.subject.lcsh | Alkali metal ions |
dc.subject.other | Inorganic-organic hybrids |
dc.subject.other | Formate framework materials |
dc.subject.other | Na-ion conduction |
dc.subject.other | Reversible Na+ storage |
dc.subject.other | Microwave synthesis |
dc.title | Nature of alkali ion conduction and reversible Na-ion storage in hybrid formate framework materials |
dc.type | Article |
dc.subject.lemac | Metalls |
dc.contributor.group | Universitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity |
dc.identifier.doi | 10.1021/acs.jpcc.0c09783 |
dc.description.peerreviewed | Peer Reviewed |
dc.relation.publisherversion | https://pubs.acs.org/doi/10.1021/acs.jpcc.0c09783 |
dc.rights.access | Open Access |
local.identifier.drac | 30423970 |
dc.description.version | Postprint (author's final draft) |
local.citation.author | Polek, A.; Cazorla, C.; Kundu, D. |
local.citation.publicationName | The journal of physical chemistry. Part C, nanomaterials and interfaces |
local.citation.volume | 124 |
local.citation.number | 49 |
local.citation.startingPage | 26714 |
local.citation.endingPage | 26721 |
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