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Prediction of SiS2 and SiSe2 as promising anode materials for sodium-ion batteries†
Xianpeng Wang,Lu Wang
Physical Chemistry Chemical Physics Pub Date : 05/05/2022 00:00:00 , 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.

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