Two-dimensional NaxSiS as a promising anode material for rechargeable sodium-based batteries: ab initio material design. Issue 44 (11th September 2019)

• Record Type: Journal Article
• Authors: Pham, Thi Dung; Luong, Huu Duc; Sato, Kazunori; Shibutani, Yoji; Dinh, Van An
• Is Part Of: Physical chemistry chemical physics. Volume 21:Issue 44(2019)
• Page Start: 24326
• Page End: 24332
• Publication Date: 2019-09-11
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c9cp03352a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The rapidly rising demand for energy storage systems presents an imperative need to develop sodium-ion batteries with high energy density, high conductivity, and low barrier energy. Abstract : The rapidly rising demand for energy storage systems presents an imperative need to develop sodium-ion batteries with high energy density, high conductivity, and low barrier energy. In this work, we present a Density Functional study on the properties of two-dimensional Na x SiS as a promising anode material for rechargeable sodium-ion batteries. Energetically stable structures of Na-adsorbed silicene sulfide Na x SiS with various Na contents were explored. It is found that the adsorption energy of a Na atom is higher than −0.4 eV and it decreases with increasing Na content. The electronic structure of pristine silicene sulfide shows semiconductor behaviour with a bandgap of 0.99 eV, while the Na-adsorbed SiS exhibits metallic characteristics. The highest theoretical capacity of 187.2 mA h g −1, which is higher than that of well-known two dimensional materials, is found in the fully intercalated phase of SiS Na0.5 SiS which corresponds to per side layer. Furthermore, Na ions can diffuse along two typical pathways on the surface of SiS with a small barrier of 183 meV which is much smaller than that of the two dimensional Li x SiS, Na x TiS2, and Na x MoS2 . All these characteristics suggest that silicene sulfide SiS can be expected to be a promising anode material for sodium ion batteries.