Adsorption and Diffusion of Lithium in Doped Molybdenum Disulfide Single-Layer with Metal Substituted Sulfur Atom

Abstract:

Considering the S-vacancy defect in single-layer MoS₂, the metal doped including Fe-, Co-, Cu-, Zn-, doped specimens in MoS₂ single-layer and their effect of the adsorption and diffusion of Li on the MoS₂ single-layer were investigated by Density Functional Theory (DFT). Under Mo-rich condition, the Fe-, Co-, Cu-, Zn-doped specimens by substitution of S atom have smaller formation energy than those under S-rich condition. For doped MoS₂ single-layer, lithium donates electron to doped specimens, making the band level of the doped specimens downward into the valence band and the Fermi energy level further upward. The Li ion has positive charge, the ion adsorptive property was enhanced because of strong coulomb interaction. These are confirmed by the large adsorption energies (-1.11 ~ -0.44 eV). The diffusion energy barriers except for the path closest doped specimens by substitution of S atom are ~ 0.25, which are similar to that of pristine one. Above all, the metal doped by substitution of S atom MoS₂ single-layer are promising anode materials of LIBs.

• Periodical: Key Engineering Materials (Volume 815)
• Pages: 21-27
• DOI: https://doi.org/10.4028/www.scientific.net/KEM.815.21
• Online since: August 2019
• Authors: Xiao Li Sun, Zhi Guo Wang*
• Keywords: Adsorption, Anode, Diffusion, Doped MoS₂ Single-Layer, First Principle Calculations, Lithium Ion Battery

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