Prediction of SiS2 and SiSe2 as promising anode materials for sodium-ion batteries

Xianpeng Wang; Lu Wang; Youyong Li

doi:10.1039/d2cp01184k

Prediction of SiS₂ and SiSe₂ as promising anode materials for sodium-ion batteries

Phys Chem Chem Phys. 2022 Jun 1;24(21):13189-13193. doi: 10.1039/d2cp01184k.

Authors

Xianpeng Wang¹, Lu Wang¹, Youyong Li^{1

2}

Affiliations

¹ Institute of Functional Nano & Soft Materials (FUNSOM), Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China.
² Macao Institute of Materials Science and Engineering, Macau University of Science and Technology, Taipa 999078, Macau SAR, China.

PMID: 35593310
DOI: 10.1039/d2cp01184k

Abstract

In this work, we suggest SiS₂ and SiSe₂ as anode materials for sodium-ion batteries based on a first-principles prediction. Both SiS₂ and SiSe₂ have suitable adsorption energies (-1.01/-1.24 eV) and large diffusion constants (1.24 × 10^-4/6.72 × 10^-5 cm² s^-1) for Na ions at 300 K, resulting in low diffusion barriers (less than 0.1 eV) at high Na adsorption concentrations. As anode materials, SiS₂ and SiSe₂ exhibit excellent electrochemical stability with high theoretical capacities (517/864 mA h g^-1) and desirable average voltages (0.19/0.25 V). Given these exceptional properties, SiS₂ and SiSe₂ are desired to be promising electrode materials for sodium-ion batteries.