Theoretical Prediction of Janus MoSSe as a Potential Anode Material for Lithium-Ion Batteries

• Published in: Journal of physical chemistry. C Vol. 122; no. 42; pp. 23899 - 23909
• Main Authors: Shang, Chanjuan, Lei, Xueling, Hou, Binpeng, Wu, Musheng, Xu, Bo, Liu, Gang, Ouyang, Chuying
• Format: Journal Article
• Language: English
• Published: American Chemical Society 25-10-2018
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/acs.jpcc.8b07478

Inspired by the synthesis of Janus MoSSe and its beneficial properties, we here report for the first time the adsorption and diffusion of Li-ion on the single-layer MoSSe (SLM) and the double-layer MoSSe (DLM) using first-principle computations. The results show that much more Li-ions can be stored by the SLM and DLM due to their intrinsic dipole moment and the charge redistribution. With a suitable open circuit voltage range vs Li+/Li, the ideal theoretical capacities for the SLM and DLM are 776.5 and 452.9 mAh/g, respectively. Furthermore, the calculated density of states of the lithiated SLM and DLM indicates that they have good electrical conduction, and the smaller Li-ion/Li-vacancy migration barrier ensures fast Li-ion diffusion. Our results suggest that the SLM and DLM can be utilized as a potential anode material for high-performance Li-ion batteries.