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- W4384025299 startingPage "158027" @default.
- W4384025299 abstract "Promising Li–O2 batteries suffer from high overpotentials of the oxygen evolution reaction (ηOER)/oxygen reduction reaction (ηORR) at cathodes during charging/discharging. Herein, the first-principles calculations were performed to investigate WN MXenes, including the pristine Wn+1Nn and oxygen−functionalized Wn+1NnO2 (n = 1, 2, and 3), as the potential cathode catalysts for Li−O2 batteries. Both Wn+1Nn and Wn+1NnO2 exhibit high electrical conductivity. Compared to the electrophilic W surfaces of Wn+1Nn, the nucleophilic O surfaces of Wn+1NnO2 can not only bind to Li of LixO2 to activate the Li−O bond, but also promote electron transfer to form Li+, which facilitates to the delithiation of LixO2 in the OER, thus lowering ηOER on Wn+1NnO2. Moreover, the O-functionalized surfaces can also reduce the adsorption energies of LixO2, thereby lowering ηORR and ηOER. On the other hand, reducing atomic layers of Wn+1Nn and Wn+1NnO2 can further lower ηORR and ηOER, because WN MXenes with fewer atomic layers have lower d-/p- band centers, which can weaken the adsorption of LixO2. The W2NO2 MXene not only has a high electrical conductivity but also exhibits ultra-low ORR, OER, and total overpotentials (0.12, 0.17, and 0.29 V), indicating it possesses an ultra-high catalytic performance as cathodes for Li-O2 batteries." @default.
- W4384025299 created "2023-07-13" @default.
- W4384025299 creator A5015378757 @default.
- W4384025299 creator A5019070451 @default.
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- W4384025299 creator A5025928162 @default.
- W4384025299 creator A5029851581 @default.
- W4384025299 creator A5040862416 @default.
- W4384025299 creator A5055234295 @default.
- W4384025299 creator A5078052001 @default.
- W4384025299 creator A5082035029 @default.
- W4384025299 date "2023-11-01" @default.
- W4384025299 modified "2023-09-27" @default.
- W4384025299 title "Theoretical study of catalytic performance of WN MXenes as cathodes for Li-O2 batteries: Effects of surface functionalization and atomic layers" @default.
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