Redox induced electron transfer in lithium polysulfide – A DFT study

Cheviri, Meera; Lakshmipathi, Senthilkumar

doi:10.1080/17415993.2022.2126318

Cited by 2 publications

(2 citation statements)

References 40 publications

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“…However, the shuttling of lithium polysul des between the electrodes in the electrolyte has curbed the development of the Li-S (lithium-sulfur) battery [6]. In addition, many technological challenges, including poor cyclability, low discharging e ciency, and high self-discharge rate, are reported due to the formation of these lithium polysul des [7][8][9]. Alternatively, the use of additives in the electrolyte and implementation of cathode scaffolds to an extent can overcome the problems related to the shuttle phenomenon [10][11][12][13].…”

Section: Introductionmentioning

confidence: 99%

Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase

Cheviri,

Lakshmipathi

2023

Theor Chem Acc

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In this DFT study, we have evaluated the reaction mechanism of lithium polysul de (Li 2 S 6 ) with the electrolyte additive methyl tri uoroacetate (CH 3 TFA) in the gas and solvent (dimethoxyethane (DME)) phase at room temperature (298 K) by locating transition states (TS) for the methyl group transfer from CH 3 TFA to Li 2 S 6 , which is reported to produces organosulfur ((CH 3 ) 2 S 6 ). All the reported methyl transfer reactions that lead to the formation of organosulfur are having high barrier energy. The barrier energy difference between gas and solvent phase is maximum of 7 kcal/mol and both the reactions are in extreamely slow regime. therefore, the methyl transfer reaction for the formation of organosulfur implausible at room temperature.

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Section: Introductionmentioning

confidence: 99%

Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase

Cheviri,

Lakshmipathi

2023

Theor Chem Acc

Self Cite

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show abstract

Section: Introductionmentioning

confidence: 99%

Reaction Mechanism of Methyl Trifluoroacetate (CH 3 TFA) with Lithium Polysulfides (Li 2 S 6 ) in Gas and Solvent Phase

Cheviri

Lakshmipathi

2022

Preprint

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In this DFT study, we have evaluated the reaction mechanism of lithium polysulfide (Li2S6) with the electrolyte additive methyl trifluoroacetate (CH3TFA) in the gas and solvent (dimethoxyethane (DME)) phase at room temperature (298 K) by locating transition states (TS) for the methyl group transfer from CH3TFA to Li2S6, which is reported to produces organosulfur ((CH3)2S6). All the reported methyl transfer reactions that lead to the formation of organosulfur are having high barrier energy. The barrier energy difference between gas and solvent phase is maximum of 7 kcal/mol and both the reactions are in extreamely slow regime. therefore, the methyl transfer reaction for the formation of organosulfur implausible at room temperature.

show abstract

Redox induced electron transfer in lithium polysulfide – A DFT study

Cited by 2 publications

References 40 publications

Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase

Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase

Reaction Mechanism of Methyl Trifluoroacetate (CH 3 TFA) with Lithium Polysulfides (Li 2 S 6 ) in Gas and Solvent Phase

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