DSpace Repository

Structural transformation during Li/Na insertion and theoretical cyclic voltammetry of the delta-NH4V4O10 electrode: a first-principles study

Show simple item record

dc.contributor.author Sarkar, Tanmay
dc.contributor.author Kumar, Parveen
dc.contributor.author Bharadwaj, Mridula Dixit
dc.contributor.author Waghmare, Umesh V.
dc.date.accessioned 2017-01-24T06:50:13Z
dc.date.available 2017-01-24T06:50:13Z
dc.date.issued 2016
dc.identifier.citation Sarkar, T.; Kumar, P.; Bharadwaj, M. D.; Waghmare, U., Structural transformation during Li/Na insertion and theoretical cyclic voltammetry of the delta-NH4V4O10 electrode: a first-principles study. Physical Chemistry Chemical Physics 2016, 18 (14), 9344-9348 http://dx.doi.org/10.1039/c5cp07782f en_US
dc.identifier.citation Physical Chemistry Chemical Physics en_US
dc.identifier.citation 18 en_US
dc.identifier.citation 14 en_US
dc.identifier.issn 1463-9076
dc.identifier.uri https://libjncir.jncasr.ac.in/xmlui/10572/2265
dc.description Restricted Access en_US
dc.description.abstract A double layer delta-NH4V4O10, due to its high energy storage capacity and excellent rate capability, is a very promising cathode material for Li-ion and Na-ion batteries for large-scale renewable energy storage in transportation and smart grids. While it possesses better stability, and higher ionic and electronic conductivity than the most widely explored V2O5, the mechanisms of its cyclability are yet to be understood. Here, we present a theoretical cyclic voltammetry as a tool based on first-principles calculations, and uncover structural transformations that occur during Li+/Na+ insertion (x) into (Li-x/Na-x) NH4V4O10. Structural distortions associated with single-phase and multi-phase structural changes during the insertion of Li+/Na+, identified through the analysis of voltage profile and theoretical cyclic voltammetry are in agreement with the reported experimental electrochemical measurements on delta-NH4V4O10. We obtain an insight into its electronic structure with a lower band gap that is responsible for the high rate capability of (Li-x/Na-x) delta-NH4V4O10. The scheme of theoretical cyclic voltammetry presented here will be useful for addressing issues of cyclability and energy rate in other electrode materials. en_US
dc.description.uri 1463-9084 en_US
dc.description.uri http://dx.doi.org/10.1039/c5cp07782f en_US
dc.language.iso English en_US
dc.publisher Royal Society of Chemistry en_US
dc.rights @Royal Society of Chemistry, 2016 en_US
dc.subject Chemistry en_US
dc.subject Physics en_US
dc.subject Ammonium Vanadate en_US
dc.subject V2O5 en_US
dc.subject Vanadium en_US
dc.subject Oxides en_US
dc.title Structural transformation during Li/Na insertion and theoretical cyclic voltammetry of the delta-NH4V4O10 electrode: a first-principles study en_US
dc.type Article en_US


Files in this item

This item appears in the following Collection(s)

Show simple item record

Search DSpace


Advanced Search

Browse

My Account