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Transition Metal Layer Substitution in Mo₂CS₂ MXene for Improving Li Ion Surface Kinetics.

Konstantina A Papadopoulou^1,2, Stavros-Richard G Christopoulos^3,4

¹Department of Physics and Astronomy, Faculty of Environment, Science and Economy, University of Exeter, Exeter EX4 4QL, U.K.

|July 3, 2023

Summary

Vanadium substitution in Mo2CS2 MXene significantly enhances lithium ion mobility by 95%, making MoVCS2 a promising anode for lithium-ion batteries due to its conductivity and low ion migration barrier.

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Area of Science:

Materials Science
Computational Chemistry
Electrochemistry

Background:

MXenes, particularly Mo2CS2, are explored for energy storage applications.
Lithium-ion mobility is crucial for battery performance.
Understanding ion adsorption and migration on 2D materials is key for developing advanced batteries.

Purpose of the Study:

To investigate lithium ion adsorption and mobility on Mo2CS2 MXene surfaces.
To explore the effect of Vanadium (V) substitution for Molybdenum (Mo) on Li+ mobility.
To assess the potential of modified MXenes as anode materials for Li-ion batteries.

Main Methods:

Density Functional Theory (DFT) calculations were employed.
Simulations focused on Li+ adsorption energies and migration pathways.
Electronic structure and metallic character were analyzed.

Main Results:

Mo2CS2 exhibits specific Li+ adsorption sites and migration barriers.
Substituting Mo with V in the upper layer (forming MoVCS2) dramatically improves Li+ mobility by up to 95%.
The MoVCS2 material maintains its essential metallic conductivity.

Conclusions:

Vanadium substitution in Mo2CS2 MXene is a viable strategy to enhance Li+ mobility.
MoVCS2 demonstrates excellent potential as a conductive anode material for high-performance Li-ion batteries.
Reduced Li+ migration barriers in MoVCS2 are critical for efficient charge transfer.