Please use this identifier to cite or link to this item: http://lib.jncasr.ac.in:8080/jspui/handle/10572/2265
Title: Structural transformation during Li/Na insertion and theoretical cyclic voltammetry of the delta-NH4V4O10 electrode: a first-principles study
Authors: Sarkar, Tanmay
Kumar, Parveen
Bharadwaj, Mridula Dixit
Waghmare, Umesh V.
Keywords: Chemistry
Physics
Ammonium Vanadate
V2O5
Vanadium
Oxides
Issue Date: 2016
Publisher: Royal Society of Chemistry
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
Physical Chemistry Chemical Physics
18
14
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.
Description: Restricted Access
URI: http://hdl.handle.net/10572/2265
ISSN: 1463-9076
Appears in Collections:Research Articles (Umesh V. Waghmare)

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