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Lithium Polysulfide Catalytic Mechanism of AlN/InN Heterojunction by First-Principles Calculation.

Authors :
Ye, Lingfeng
Wang, Jin
Lin, Zhiping
Dong, Huafeng
Wu, Fugen
Source :
Catalysts (2073-4344); May2024, Vol. 14 Issue 5, p323, 9p
Publication Year :
2024

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 surface of AlN, there is a lower rate-limiting step than on that of InN, from S<subscript>8</subscript> to Li<subscript>2</subscript>S<subscript>6</subscript>, and a higher rate-limiting step from Li<subscript>2</subscript>S<subscript>4</subscript> to Li<subscript>2</subscript>S<subscript>2</subscript>, which is more favorable for InN during the reduction from Li<subscript>2</subscript>S<subscript>4</subscript> to Li<subscript>2</subscript>S<subscript>2</subscript>. The heterojunction can realize the synergistic reaction of trapping–diffusion–conversion for LiPSs, in which AlN traps large Li<subscript>2</subscript>S<subscript>8</subscript> and Li<subscript>2</subscript>S<subscript>6</subscript>, the heterojunction causes the diffusion of Li<subscript>2</subscript>S<subscript>4</subscript>, and InN completes the conversion of Li<subscript>2</subscript>S<subscript>4</subscript> to Li<subscript>2</subscript>S. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
20734344
Volume :
14
Issue :
5
Database :
Complementary Index
Journal :
Catalysts (2073-4344)
Publication Type :
Academic Journal
Accession number :
177493193
Full Text :
https://doi.org/10.3390/catal14050323