First-principles study of the enhancement of electrochemical performance of a SnS2 monolayer for lithium/sodium-ion batteries via vacancy defects

dc.contributor.advisorMapasha, Refilwe Edwin
dc.contributor.emailbekeurca@gmail.comen_US
dc.contributor.postgraduateBekeur, Craig Arthur
dc.date.accessioned2023-07-12T12:34:16Z
dc.date.available2023-07-12T12:34:16Z
dc.date.created2023
dc.date.issued2023
dc.descriptionDissertation (MSc (Physics))--University of Pretoria, 2023.en_US
dc.description.abstractVarious transition metal dichalcogenides materials have been investigated from bulk to monolayer phases for different advanced technological applications. Tin disulfide monolayer offers advantages as an anode material for Li/Na-ion batteries, although it cannot be considered an ideal for direct exploitation. We systematically performed a comparative study of the adsorption and diffusion behaviour of Li/Na on a pristine SnS2 monolayer and on a SnS2 monolayer with a S-vacancy for enhancement of electrochemical performance, using the density functional theory approach. Although all the adsorption sites are exothermic, it was established that Li/Na adatoms mostly prefer to bind strongly on a SnS2 monolayer with a S-vacancy but avoiding the S-vacancy site. It was established that avoiding the S-vacancy site along the path, an excellent diffusion barriers of 0.19 eV for Li and 0.13 eV for Na were achieved, suggesting possible ultrafast charge/discharge rate. Due to reduced molar mass, the SnS2 monolayer with a S-vacancy has a slightly higher storage capacity than its pristine counterparts for both Li and Na adatoms. The obtained open circuit voltage values are within the range of 0.25–3.00 V assuring that the formation of dendrites can surely be averted for the envisaged battery operation. Understanding the effects of an S-vacancy on the electrochemical properties of Li/Na on the SnS2 monolayer allows us to consider possible improvements to energy storage devices that can be applied as a result of improved anode material.en_US
dc.description.availabilityUnrestricteden_US
dc.description.degreeMSc (Physics)en_US
dc.description.departmentPhysicsen_US
dc.identifier.citation*en_US
dc.identifier.doi10.25403/UPresearchdata.23626647en_US
dc.identifier.otherS2023
dc.identifier.urihttp://hdl.handle.net/2263/91384
dc.language.isoenen_US
dc.publisherUniversity of Pretoria
dc.rights© 2023 University of Pretoria. All rights reserved. The copyright in this work vests in the University of Pretoria. No part of this work may be reproduced or transmitted in any form or by any means, without the prior written permission of the University of Pretoria.
dc.subjectDensity functional theoryen_US
dc.subjectComputational physicsen_US
dc.subjectSolid state physicsen_US
dc.subjectAnode material
dc.subjectS-vacancy
dc.subjectUCTD
dc.titleFirst-principles study of the enhancement of electrochemical performance of a SnS2 monolayer for lithium/sodium-ion batteries via vacancy defectsen_US
dc.typeDissertationen_US

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