First principles study of the adsorption of alkali metal ions (Li, Na, and K) on Janus WSSe monolayer for rechargeable metal-ion batteries

Metallic CoSb and Janus Co2AsSb monolayers as promising anode materials for metal-ion batteries

“…Furthermore, when compared with other reported Janus monolayers illustrated in Fig. S5(b) (ESI†), the Janus Co 2 AsSb monolayer exhibits superior Li/Na storage performance relative to TiSSe, 62 WSSe, 97 MoSSe, 60,98 TiSC, 61 TiSSi, 61 TiSP, 61 VSC, 61 VSN, 61 and VSSi. 61…”

“…Compared to other reported anode materials for Li/Na ion batteries, as depicted in Fig. S5(a) (ESI †), the CoSb monolayer demonstrates a significantly higher theoretical specific capacity than other materials, such as silicene, 47,90 V 2 N, 91 phosphorene, 29,30 FeB 6 , 92 VS 2 , 39,93 62 WSSe, 97 MoSSe, 60,98 TiSC, 61 TiSSi, 61 TiSP, 61 VSC, 61 VSN, 61 and VSSi. 61 The open circuit voltage (OCV) for varying Li/Na concentrations was calculated using a 4 Â 4 Â 1 supercell of CoSb and Janus Co 2 AsSb monolayers, and a convex hull based on formation energy was constructed for both systems.…”

Exploring pristine and transition metal doped SiP2 monolayer as a promising anode material for metal (Li, Na, Mg) ion battery

“…The maximum adsorption energy for Li is found to be −3.12 eV followed by −2.45 eV and −2.55 eV for Na and Mg atoms, respectively. These adsorption energies are very high as compared to most 2D materials (VS 2 , g-CN, 43 1T-MoS 2 , 44 WSSe, 45,46 SiC 3 N 3 47 ). The Mg atoms stay further from the monolayers than the Na and Li atoms due to their larger size.…”

Highly Conductive and Stable Two-Dimensional WC4 Acting as an Efficient Anode Material for Alkali-Metal Ion Batteries: Insight from DFT

“…The calculated average open-circuit voltages are 0.65, 0.46, and 0.42 V for Li, Na, and K, respectively. To check whether our material is efficient, we compare it with preceding wellreported materials such as 0.55 V for Li 2 W 2 C, 0.58 V for Li 2 GeC, 0.64 V for Na 2 SiH, and 0.37 V for K 6 WSSe, 16,46,54,55 and as well as with commercially available materials i.e., 0.11 V for graphite and 1.5−1.8 V for TiO 2 . 56,57 Thus, 2D WC 4 reveals promising average voltages for AMIBs.…”