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First-Principles Study of the Enhanc...

Bekeur, Craig Arthur,

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First-Principles Study of the Enhancement of Electrochemical Performance of a SnS2 Monolayer for Lithium/sodium-Ion Batteries via Vacancy Defects /

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	First-Principles Study of the Enhancement of Electrochemical Performance of a SnS2 Monolayer for Lithium/sodium-Ion Batteries via Vacancy Defects // Craig Arthur Bekeur.
作者:	Bekeur, Craig Arthur,
面頁冊數:	1 electronic resource (100 pages)
附註:	Source: Masters Abstracts International, Volume: 85-06.
Contained By:	Masters Abstracts International85-06.
標題:	Metals. -
電子資源:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=30743970
ISBN:	9798380966573

First-Principles Study of the Enhancement of Electrochemical Performance of a SnS2 Monolayer for Lithium/sodium-Ion Batteries via Vacancy Defects /
Bekeur, Craig Arthur,

First-Principles Study of the Enhancement of Electrochemical Performance of a SnS2 Monolayer for Lithium/sodium-Ion Batteries via Vacancy Defects /Craig Arthur Bekeur. - 1 electronic resource (100 pages)

Source: Masters Abstracts International, Volume: 85-06.

Various 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 SnS2monolayer 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.

English

ISBN: 9798380966573Subjects--Topical Terms:

601053
Metals.

First-Principles Study of the Enhancement of Electrochemical Performance of a SnS2 Monolayer for Lithium/sodium-Ion Batteries via Vacancy Defects /
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