Abstract
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 ideal for direct exploitation. We systematically performed a comparative study of the adsorption and diffusion behaviour of Li/Na on a pristine SnS$$_2$$
2
monolayer and on a SnS$$_2$$
2
monolayer with S-vacancy for enhancement of electrochemical performance, using density functional theory approach. Although all the adsorption sites are exothermic, it was established that Li/Na adatoms mostly prefer to bind strongly on SnS$$_2$$
2
monolayer with S-vacancy but avoiding the S-vacancy site. It was established that avoiding the S-vacancy site along the path, 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 SnS$$_2$$
2
monolayer with 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 SnS$$_2$$
2
monolayer allows us to consider possible improvements to energy storage devices that can be applied as a result of improved anode material.
Publisher
Springer Science and Business Media LLC
Subject
Electrical and Electronic Engineering,Electrochemistry,Condensed Matter Physics,General Materials Science,Energy Engineering and Power Technology,Materials Chemistry
Cited by
4 articles.
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