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Functionalized titanium nitride-based MXenes as promising host materials for lithium-sulfur batteries: A first principles study.
- Source :
-
Ceramics International . Feb2019:Part A, Vol. 45 Issue 2, p1588-1594. 7p. - Publication Year :
- 2019
-
Abstract
- Abstract Searching conductive host materials to suppress the shuttle effect is a long-term goal in the development of lithium-sulfur (Li-S) batteries. In this work, first principles calculations were carried out to systematically investigate O-functionalized Ti 2 N (Ti 2 NO 2) and F-functionalized Ti 2 N (Ti 2 NF 2) monolayers as host materials to anchor the soluble Li 2 S x species. Our results demonstrate that both Ti 2 NO 2 and Ti 2 NF 2 not only possess moderate adsorption energies towards Li 2 S x species, but also achieve a good balance between adsorption energies and intactness of Li 2 S x species, which could avoid the dissolution of Li 2 S x species into electrolyte solvents and improve the utilization of active materials. In addition, after adsorption of S 8 and Li 2 S x species, the metallic character of Ti 2 NO 2 and Ti 2 NF 2 is still preserved, which benefits the redox reaction of Li 2 S x species. Given these exceptional properties, it is expected that Ti 2 NO 2 and Ti 2 NF 2 could be promising host materials for Li-S batteries with good cycling performance. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 02728842
- Volume :
- 45
- Issue :
- 2
- Database :
- Academic Search Index
- Journal :
- Ceramics International
- Publication Type :
- Academic Journal
- Accession number :
- 133169170
- Full Text :
- https://doi.org/10.1016/j.ceramint.2018.10.033