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

作者

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

会议/活动

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

海报摘要

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.

关键词

DFT, Li-ion batteries, Transition metal dichalcogenides

研究领域

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

参考文献

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

基金

暂无数据

补充材料

暂无数据

附加信息

利益冲突

No competing interests were disclosed.

数据可用性声明

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

知识共享许可协议

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.