Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations

Xiaoya Zhang; Yingjie Cheng; Chunyu Zhao; Jingwan Gao; Dongxiao Kan; Yizhan Wang; Duo Qi; Yingjin Wei

doi:10.1088/1674-1056/aca6da

Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations

Xiaoya Zhang, Yingjie Cheng, Chunyu Zhao, Jingwan Gao, Dongxiao Kan, Yizhan Wang, Duo Qi, Yingjin Wei

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

Fe/Co-based diatomic catalysts decorated on an N-doped graphene substrate are investigated by first-principles calculations to improve the electrochemical properties of Li-S batteries. Our results demonstrate that FeCoN₈@Gra not only possesses moderate adsorption energies towards Li₂S_n species, but also exhibits superior catalytic activity for both reduction and oxidation reactions of the sulfur cathode. Moreover, the metallic property of the diatomic catalysts can be well maintained after Li₂S_n adsorption, which could help the sulfur cathode to maintain high conductivity during the whole charge-discharge process. Given these exceptional properties, it is expected that FeCoN₈@Gra could be a promising diatomic catalyst for Li-S batteries and afford insights for further development of advanced Li-S batteries.

Original language	English
Article number	036803
Journal	Chinese Physics B
Volume	32
Issue number	3
DOIs	https://doi.org/10.1088/1674-1056/aca6da
State	Published - 1 Mar 2023
Externally published	Yes

Keywords

diatomic catalyst
first-principles calculations
Li-S battery
polysulfides

ASJC Scopus subject areas

General Physics and Astronomy

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1088/1674-1056/aca6da

Cite this

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title = "Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations",

abstract = "Fe/Co-based diatomic catalysts decorated on an N-doped graphene substrate are investigated by first-principles calculations to improve the electrochemical properties of Li-S batteries. Our results demonstrate that FeCoN8@Gra not only possesses moderate adsorption energies towards Li2Sn species, but also exhibits superior catalytic activity for both reduction and oxidation reactions of the sulfur cathode. Moreover, the metallic property of the diatomic catalysts can be well maintained after Li2Sn adsorption, which could help the sulfur cathode to maintain high conductivity during the whole charge-discharge process. Given these exceptional properties, it is expected that FeCoN8@Gra could be a promising diatomic catalyst for Li-S batteries and afford insights for further development of advanced Li-S batteries.",

keywords = "diatomic catalyst, first-principles calculations, Li-S battery, polysulfides",

author = "Xiaoya Zhang and Yingjie Cheng and Chunyu Zhao and Jingwan Gao and Dongxiao Kan and Yizhan Wang and Duo Qi and Yingjin Wei",

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doi = "10.1088/1674-1056/aca6da",

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T1 - Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations

AU - Zhang, Xiaoya

AU - Cheng, Yingjie

AU - Zhao, Chunyu

AU - Gao, Jingwan

AU - Kan, Dongxiao

AU - Wang, Yizhan

AU - Qi, Duo

AU - Wei, Yingjin

PY - 2023/3/1

Y1 - 2023/3/1

N2 - Fe/Co-based diatomic catalysts decorated on an N-doped graphene substrate are investigated by first-principles calculations to improve the electrochemical properties of Li-S batteries. Our results demonstrate that FeCoN8@Gra not only possesses moderate adsorption energies towards Li2Sn species, but also exhibits superior catalytic activity for both reduction and oxidation reactions of the sulfur cathode. Moreover, the metallic property of the diatomic catalysts can be well maintained after Li2Sn adsorption, which could help the sulfur cathode to maintain high conductivity during the whole charge-discharge process. Given these exceptional properties, it is expected that FeCoN8@Gra could be a promising diatomic catalyst for Li-S batteries and afford insights for further development of advanced Li-S batteries.

AB - Fe/Co-based diatomic catalysts decorated on an N-doped graphene substrate are investigated by first-principles calculations to improve the electrochemical properties of Li-S batteries. Our results demonstrate that FeCoN8@Gra not only possesses moderate adsorption energies towards Li2Sn species, but also exhibits superior catalytic activity for both reduction and oxidation reactions of the sulfur cathode. Moreover, the metallic property of the diatomic catalysts can be well maintained after Li2Sn adsorption, which could help the sulfur cathode to maintain high conductivity during the whole charge-discharge process. Given these exceptional properties, it is expected that FeCoN8@Gra could be a promising diatomic catalyst for Li-S batteries and afford insights for further development of advanced Li-S batteries.

KW - diatomic catalyst

KW - first-principles calculations

KW - Li-S battery

KW - polysulfides

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U2 - 10.1088/1674-1056/aca6da

DO - 10.1088/1674-1056/aca6da

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JO - Chinese Physics B

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IS - 3

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ER -

Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations

Abstract

Keywords

ASJC Scopus subject areas

UN SDGs

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