Edge Engineering of MoS₂ Nanoribbons as High Performance Electrode Material for Na‐ion Battery: A First‐Principle Study

Abstract

Substantial effort has been made to search for electrode materials of Na-ion batteries with high energy/power density. The application of S-saturated zigzag MoS 2 nanoribbons (MoS 2 NRs) for Na-ion batteries has been explored through density function theory (DFT). The theoretical maximum specific capacity reaches 386.4 mAh•g 1 via double-side and special edge adsorption mode. The electronic structure reveals that there exists charge transfer between Na and MoS 2 NRs. The diffusion barrier on MoS 2 NRs (0.17 eV) is much lower than that of bulk MoS 2 (1.15 eV), indicating an excellent diffusion kinetics. In addition, the S-edge in MoS 2 NRs plays a key role. Firstly, the Mo edge was half saturated by S, which helps to stabilize the MoS 2 NRs as well as offer more intercalation sites for Na. On the other hand, Na migrates much faster on the S edge route in MoS 2 NRs. Our computational results show that S-saturated MoS 2 NRs exhibit a great potential as electrode materials for Na-ion batteries with high performance.

Two‐Dimensional Cathode Materials for Aqueous Rechargeable Zinc‐Ion Batteries†

“…Its interlayer spacing is 0.62 nm, which can accommodate the diffusion of hydrated Zn 2+ in its frame. [ 64‐65 ] There are two main structural phases of MoS 2 , 2H and 1T MoS 2 , which are differed by their metal coordination geometry and stacking sequence. 2H MoS 2 is semiconducting, and has a trigonal prism Mo/S coordination structure with an indirect bandgap of about 1.3 eV, [ 66 ] while 1T MoS 2 is metallic, and has a octahedron Mo/S coordination structure.…”

Promises and Challenges of Sn‐Based Anodes for Sodium‐Ion Batteries†

“…), alloy‐type materials (such as Sb, [ 17 ] Bi, [ 18 ] etc . ), and conversion‐type materials (such as metal oxides, [ 19 ] sulfides, [ 20 ] selenides, [ 21 ] etc .). Compared with the other two types of anode materials, alloy‐type materials have the large theoretical specific capacities and suitable operation potentials.…”