Change search
ReferencesLink to record
Permanent link

Direct link
Evaluating bulk Nb2O2F3 for Li-battery electrode applications
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala universitet, Sweden.
2016 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 18, no 5, 3530-3535 p.Article in journal (Refereed) PublishedText
Abstract [en]

This investigation has the primary objective of elucidating the lithium intercalation process in the crystal structure of a new niobium oxyfluoride compound Nb2O2F3. The framework of the density functional theory was applied in a generalized gradient approximation together with the hybrid functional method. It is revealed that lithium atoms intercalate in this material in a maximum concentration of one Li atom per formula unit forming LiNb2O2F3. Moreover, octahedral positions in between the layers of Nb-O-F appear as the Li preferred occupancy resulting in a structural volume expansion of only 5%. Electronic structure evolution with the insertion of lithium displays a transformation from semi-conductor to metal when half of the lithium atoms are added. This transformation occurs due to a symmetry break induced by the transition from the + 8 to + 7 oxidation state of half of the Nb2 dimers. Then, after full lithiation the symmetry is recovered and the material becomes a semiconductor again with a band gap amounting to 1 eV. The evaluated average deintercalation potential reaches 1.29 V vs. Li/Li+ with activation energy for lithium ion migration of 0.79 eV. The computed low potential of the redox reaction Nb-2(8+) to Nb-2(7+) includes niobium oxyfluoride in the map of possible materials for the anode application of Li-ion batteries.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2016. Vol. 18, no 5, 3530-3535 p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-183191DOI: 10.1039/c5cp06829kISI: 000369508100020PubMedID: 26751421ScopusID: 2-s2.0-84956939620OAI: oai:DiVA.org:kth-183191DiVA: diva2:908924
Funder
Swedish Research CouncilStandUp
Note

QC 20160303

Available from: 2016-03-03 Created: 2016-03-03 Last updated: 2016-03-03Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textPubMedScopus

Search in DiVA

By author/editor
Ahuja, Rajeev
By organisation
Applied Material Physics
In the same journal
Physical Chemistry, Chemical Physics - PCCP
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 42 hits
ReferencesLink to record
Permanent link

Direct link