Lithium Polysulfide Catalytic Mechanism of AlN/InN Heterojunction by First-Principles Calculation
Lingfeng Ye,
Jin Wang,
Zhiping Lin
et al.
Abstract:To solve the shuttling effect and transformations of LiPSs in lithium–sulfur batteries, heterostructures have been designed to immobilize LiPSs and boost their reversible conversions. In this paper, we have constructed AlN/InN heterojunctions with AlN with a wide band gap and InN with a narrow band gap. The heterojunctions show metallic properties, which are primarily composed of 2s, 2p N atoms and 5s, 5p In atoms. InN has relatively higher adsorptivity for LiPSs than AlN. Reaction profiles show that on the su… Show more
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