Theoretical study of catalytic performance of WN MXenes as cathodes for Li-O2 batteries: Effects of surface functionalization and atomic layers

Theoretical study of catalytic performance of WN MXenes as cathodes for Li-O2 batteries: Effects of surface functionalization and atomic layers

[Display omitted] •The ORR/OER overpotentials can be reduced by the surface O-functionalization.•The ORR/OER overpotentials decrease with the decreasing atomic layers of WN Mxenes.•The overpotentials are linearly related to the adsorption energy of LixO2 species.•Catalytic activities follow the orde...

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Veröffentlicht in:Applied surface science 2023-11, Vol.638, p.158027, Article 158027
Hauptverfasser: Wang, Jiajun, Xu, Jing, Li, Bingyu, Lin, Meixin, Wang, Tao, Zhen, Yuchao, Huang, Zhenyu, Xing, Wei, Zhao, Lianming
Format: Artikel
Sprache:eng
Schlagworte:
Cathode catalyst
First-principles calculation
Li-O2 battery
WN MXene
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Zusammenfassung:[Display omitted] •The ORR/OER overpotentials can be reduced by the surface O-functionalization.•The ORR/OER overpotentials decrease with the decreasing atomic layers of WN Mxenes.•The overpotentials are linearly related to the adsorption energy of LixO2 species.•Catalytic activities follow the order W4N3 
ISSN:0169-4332
1873-5584
DOI:10.1016/j.apsusc.2023.158027