Ab initio study of adsorption and diffusion of lithium on transition metal dichalcogenide monolayers

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• Elomrani, A.; Lamhani, M.; Oukahou, S.; Maymoun, M.; Etrini, A.; Sbiaai, K.; Hasnaoui, A. Theoretical Investigations of Layered Anode Materials. Topics in Applied Physics; Springer International Publishing, 2024; pp 437–468. doi:10.1007/978-3-031-47303-6_16
• Agouri, M.; Benaddi, A.; Elomrani, A.; Khossossi, N.; Abbassi, A.; Hasnaoui, A.; Manaut, B.; Taj, S.; Driouich, M. Empowering lithium-ion batteries: The potential of 2D o-Al2N2 as an exceptional anode material through DFT analysis. Journal of Energy Storage 2024, 94, 112351. doi:10.1016/j.est.2024.112351
• Kamila, S.; Kandasamy, M.; Chakraborty, B.; Jena, B. K. Recent development on engineered TMDs for charge storage performance: Experimental and theoretical investigations. Journal of Energy Storage 2024, 89, 111614. doi:10.1016/j.est.2024.111614
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• Kim, J. H.; Sung, H.; Lee, G.-H. Phase Engineering of Two-Dimensional Transition Metal Dichalcogenides. Small science 2023, 4, 2300093. doi:10.1002/smsc.202300093
• Koley, S. Intercalation in 2H-TaSe2 for modulation of electronic properties and electrochemical energy storage. Physica B: Condensed Matter 2023, 669, 415312. doi:10.1016/j.physb.2023.415312
• Yang, S.; Zhang, D.; Lei, G.; Wang, Z.; Lan, Z.; Xu, H.; Gu, H. Hydrogen adsorption on TaSe2 monolayer doped with light metals: A DFT study. Vacuum 2022, 196, 110775. doi:10.1016/j.vacuum.2021.110775
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• Lin, L.; Chen, J.; Liu, D.; Li, X.; Wallace, G. G.; Zhang, S. Engineering 2D Materials: A Viable Pathway for Improved Electrochemical Energy Storage. Advanced Energy Materials 2020, 10, 2002621. doi:10.1002/aenm.202002621
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