THEORETICAL INVESTIGATION OF STRUCTURAL AND ELECTRONIC PROPERTIES OF MOLYBDENUM DICHALCOGENIDES MONOLAYERS AND LITHIUM ADSORPTION ON THEIR SURFACES

Authors

Malak BOUNBAA¹ , Mohamed KHUILI² , Nejma FAZOUAN¹ , El Houssine ATMANI¹

1. Laboratory of Nanostructures and Advanced Materials Mechanics and Thermofluids, Faculty of Sciences
2. Superior School of Technology, Sultan Moulay Slimane University of Béni Mellal. Khénifra, Morocco

Conference / event

ATMOS-2022, February 2022 (FSR rabat, Morocco)

Poster summary

It is important to improve the high-efficient anode materials for Li batteries, which require large capacity, high stability and mobility. The research carried out in this study mainly concerns the transition metal dichalcogenide anode 〖𝐌𝐨𝐗〗_𝟐 (X=S, Se, Te). Structural, electronic and thermoelectric properties of MoX2 monolayers have studied using DFT method.

Keywords

DFT, Li-ion batteries, Transition metal dichalcogenides

Research areas

Energy Engineering, Material Sciences, Physics, Nanoengineering, Electrical Engineering

References

1. Bounbaâ, M., Khuili, M., Fazouan, N. et al. Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX2 (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study. J Mol Model 29, 378 (2023). https://doi.org/10.1007/s00894-023-05787-y

Funding

No data provided

Supplemental files

No data provided

Additional information

Competing interests

No competing interests were disclosed.

Data availability statement

The datasets generated during and / or analyzed during the current study are available from the corresponding author on reasonable request.

Creative Commons license

Copyright © 2024 BOUNBAA et al. This is an open access work distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.