Theoretical Calculations Facilitating Catalysis for Advanced Lithium-Sulfur Batteries.

Fang, X-T; Zhou, L; Chen, C; Danilov, DL; Qiao, F; Li, H; Notten, PHL

Theoretical Calculations Facilitating Catalysis for Advanced Lithium-Sulfur Batteries.

Fang, X-T Zhou, L Chen, C Danilov, DL Qiao, F Li, H Notten, PHL

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Publisher:: MDPI
Publication Type:: Journal Article
Citation:: Molecules, 2023, 28, (21), pp. 7304
Issue Date:: 2023-10-27

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Field	Value	Language
dc.contributor.author	Fang, X-T
dc.contributor.author	Zhou, L
dc.contributor.author	Chen, C
dc.contributor.author	Danilov, DL
dc.contributor.author	Qiao, F
dc.contributor.author	Li, H
dc.contributor.author	Notten, PHL
dc.date.accessioned	2024-05-29T05:08:23Z
dc.date.available	2023-10-25
dc.date.available	2024-05-29T05:08:23Z
dc.date.issued	2023-10-27
dc.identifier.citation	Molecules, 2023, 28, (21), pp. 7304
dc.identifier.issn	1420-3049
dc.identifier.issn	1420-3049
dc.identifier.uri	http://hdl.handle.net/10453/179322
dc.description.abstract	Lithium-sulfur (Li-S) batteries have emerged as one of the most hopeful alternatives for energy storage systems. However, the commercialization of Li-S batteries is still confronted with enormous hurdles. The poor conductivity of sulfur cathodes induces sluggish redox kinetics. The shuttling of polysulfides incurs the heavy failure of electroactive substances. Tremendous efforts in experiments to seek efficient catalysts have achieved significant success. Unfortunately, the understanding of the underlying catalytic mechanisms is not very detailed due to the complicated multistep conversion reactions in Li-S batteries. In this review, we aim to give valuable insights into the connection between the catalyst activities and the structures based on theoretical calculations, which will lead the catalyst design towards high-performance Li-S batteries. This review first introduces the current advances and issues of Li-S batteries. Then we discuss the electronic structure calculations of catalysts. Besides, the relevant calculations of binding energies and Gibbs free energies are presented. Moreover, we discuss lithium-ion diffusion energy barriers and Li2S decomposition energy barriers. Finally, a Conclusions and Outlook section is provided in this review. It is found that calculations facilitate the understanding of the catalytic conversion mechanisms of sulfur species, accelerating the development of advanced catalysts for Li-S batteries.
dc.format	Electronic
dc.language	eng
dc.publisher	MDPI
dc.relation.ispartof	Molecules
dc.relation.isbasedon	10.3390/molecules28217304
dc.rights	info:eu-repo/semantics/openAccess
dc.subject	0304 Medicinal and Biomolecular Chemistry, 0305 Organic Chemistry, 0307 Theoretical and Computational Chemistry
dc.subject.classification	Organic Chemistry
dc.subject.classification	3404 Medicinal and biomolecular chemistry
dc.subject.classification	3405 Organic chemistry
dc.title	Theoretical Calculations Facilitating Catalysis for Advanced Lithium-Sulfur Batteries.
dc.type	Journal Article
utslib.citation.volume	28
utslib.location.activity	Switzerland
utslib.for	0304 Medicinal and Biomolecular Chemistry
utslib.for	0305 Organic Chemistry
utslib.for	0307 Theoretical and Computational Chemistry
pubs.organisational-group	University of Technology Sydney
pubs.organisational-group	University of Technology Sydney/Faculty of Science
pubs.organisational-group	University of Technology Sydney/Faculty of Science/School of Mathematical and Physical Sciences
utslib.copyright.status	open_access	*
dc.date.updated	2024-05-29T05:08:15Z
pubs.issue	21
pubs.publication-status	Published online
pubs.volume	28
utslib.citation.issue	21

Abstract:

Lithium-sulfur (Li-S) batteries have emerged as one of the most hopeful alternatives for energy storage systems. However, the commercialization of Li-S batteries is still confronted with enormous hurdles. The poor conductivity of sulfur cathodes induces sluggish redox kinetics. The shuttling of polysulfides incurs the heavy failure of electroactive substances. Tremendous efforts in experiments to seek efficient catalysts have achieved significant success. Unfortunately, the understanding of the underlying catalytic mechanisms is not very detailed due to the complicated multistep conversion reactions in Li-S batteries. In this review, we aim to give valuable insights into the connection between the catalyst activities and the structures based on theoretical calculations, which will lead the catalyst design towards high-performance Li-S batteries. This review first introduces the current advances and issues of Li-S batteries. Then we discuss the electronic structure calculations of catalysts. Besides, the relevant calculations of binding energies and Gibbs free energies are presented. Moreover, we discuss lithium-ion diffusion energy barriers and Li2S decomposition energy barriers. Finally, a Conclusions and Outlook section is provided in this review. It is found that calculations facilitate the understanding of the catalytic conversion mechanisms of sulfur species, accelerating the development of advanced catalysts for Li-S batteries.

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http://hdl.handle.net/10453/179322