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DFT Simulation-Based Design of 1T-MoS2 Cathode Hosts for Li-S Batteries and Experimental Evaluation
Elaheh Hojaji1,2, Eleftherios I Andritsos1,2, Zhuangnan Li3
1Department of Mechanical Engineering Sciences, Faculty of Engineering and Physical Sciences, University of Surrey, Guildford GU2 7XH, UK.
International Journal of Molecular Sciences
|December 23, 2022
Summary
This study investigates 1T-molybdenum disulfide (MoS2) as a cathode host for lithium-sulfur (Li-S) batteries. Defect engineering of 1T-MoS2 enhances lithium polysulfide (LiPS) affinity and reaction kinetics, improving battery performance.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Chemistry
Background:
- Lithium-sulfur (Li-S) batteries offer high theoretical energy density but face challenges.
- Lithium polysulfide (LiPS) shuttling and slow conversion kinetics hinder Li-S battery performance.
Purpose of the Study:
- To explore 1T-molybdenum disulfide (MoS2) as a cathode host for Li-S batteries.
- To investigate the effect of sulfur vacancies in 1T-MoS2 on LiPS affinity and electrocatalytic activity.
- To elucidate the reaction mechanisms and kinetics of LiPS conversion on engineered 1T-MoS2 substrates.
Main Methods:
- Density functional theory (DFT) simulations were employed.
- Calculated adsorption energies of LiPSs on pristine and defected 1T-MoS2 substrates.
- Analyzed Gibbs free energy profiles and activation energies for LiPS conversion pathways.
Main Results:
- Engineered 1T-MoS2 with sulfur vacancies demonstrated enhanced LiPS adsorption.
- Defected 1T-MoS2 exhibited improved electrocatalytic activity for LiPS conversion.
- A combination of pristine and defected 1T-MoS2 regions was proposed for optimal performance.
Conclusions:
- The strategic combination of pristine and sulfur-deficient 1T-MoS2 shows significant promise for advanced Li-S batteries.
- Experimental implementation resulted in a Li-S battery with 1190 mAh/g capacity and excellent cycling stability.
- This work provides a computational and experimental basis for designing advanced cathode hosts for Li-S batteries.
