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Defect Induced Performance Enhancement of Monolayer MoS2 for Li- and Na-Ion Batteries
journal contribution
posted on 2019-08-27, 18:04 authored by Gayatree Barik, Sourav PalDexterity in the
application of defect engineering implicates modification
in the physical properties of two-dimensional (2D) transition metal
dichalcogenides (TMDs) to enhance their effectiveness toward nanoelectronics
applications. Subsequently, the existence of various types of defects in monolayer
MoS2 has been employed to inculcate and implement their
significance in enhancing the Li/Na-ion storage capability of MoS2 monolayers as anodes of lithium ion batteries (LIBs) and
sodium ion batteries (SIBs). DFT calculations have guided us to traverse
the effect of various point and antisite defects on Li/Na adsorption
energy and the diffusion barrier of monolayer MoS2. Before
looking into Li/Na adsorption properties of defective MoS2, the structural stability of various defects is explored with relevance
to their formation energy. This also germinates the quest for the
most stable defective structures that could be a reliable anode material
for LIBs and SIBs. Enhanced adsorption is found for both Li/Na ions
in the case of defective MoS2 over that corresponding to
pristine MoS2. To study the level of interaction between
Li/Na and defective MoS2, electronic structure analysis
has been performed. To evaluate the possible migration pathways and
rate of migration of Li/Na over defective MoS2, we calculated
the diffusion barrier energy through the CI-NEB method. Our study
demonstrates that the formation of vacancy improves the diffusion
performance of both lithium and sodium at the defective region which
are prerequisites for LIBs and SIBs. Additionally, we demonstrated
that the formation of vacancy could improve the specific capacity
of monolayer MoS2 due to a decrease of the molecular mass
of defective MoS2 in comparison to pristine MoS2. However, the OCV is not affected much due to enhanced adsorption.
Hence, designing MoS2 nanostructures with defects is a
useful strategy to achieve an effective anode material for obtaining
high capacity LIBs and SIBs by precisely tailoring its properties
for desired applications, such as enhancing the adsorption energy,
modulating the reaction pathway, and raising the specific capacity.
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Keywords
LIBSIBmonolayer MoS 2transition metal dichalcogenideslithium ion batteriesOCVNa-Ion Batteries DexterityMoS 2CI-NEBMonolayer MoS 2sodium ion batteriesTMDMoS 2 nanostructuresdefect engineering implicates modificationMoS 2 monolayersanode materialDFTLiadsorptiondiffusion barrier energyDefect Induced Performance Enhancement
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