Role of oxygen vacancy inducer for graphene in graphene-containing anodes

doi:10.1007/s11705-022-2213-8

Front. Chem. Sci. Eng.

2023, Vol. 17

Issue (3) : 326-333 https://doi.org/10.1007/s11705-022-2213-8

RESEARCH ARTICLE

Role of oxygen vacancy inducer for graphene in graphene-containing anodes

Fei Wang, Jian Mao(

)

College of Materials Science and Engineering, Sichuan University, Chengdu 610065, China

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Abstract

Currently, graphene is only considered as a conductive additive and expansion inhibitor in oxides/graphene composite anodes. In this study, a new graphene role (oxygen vacancy inducer) in graphene/oxides composites anodes, which are treated at high-temperature, is proposed and verified using experiments and density functional theory calculations. During high-temperature processing, graphene forms carbon vacancies due to increased thermal vibration, and the carbon vacancies capture oxygen atoms, facilitating the formation of oxygen vacancies in oxides. Moreover, the induced oxygen vacancy concentrations can be regulated by sintering temperatures, and the behavior is unaffected by oxide crystal structures (crystalline and amorphous) and morphology (size and shape). According to density functional theory calculations and electrochemical measurements, the oxygen vacancies enhance the lithium-ion storage performance. The findings can result in a better understanding of graphene’s roles in graphene/oxide composite anodes, and provide a new method for designing high-performance oxide anodes.

Keywords oxide oxygen vacancy graphene anode density functional theory calculation

Corresponding Author(s): Jian Mao

Online First Date: 15 December 2022 Issue Date: 17 March 2023

Cite this article:

Fei Wang,Jian Mao. Role of oxygen vacancy inducer for graphene in graphene-containing anodes[J]. Front. Chem. Sci. Eng., 2023, 17(3): 326-333.

URL:

https://academic.hep.com.cn/fcse/EN/10.1007/s11705-022-2213-8
https://academic.hep.com.cn/fcse/EN/Y2023/V17/I3/326

Fig.1 EPR spectra of (a) SiO₂ and SiO₂/G-500, (b) ZnO and ZnO/G-500, (c) Fe₂O₃ and Fe₂O₃/G-500, (d) TiO₂ and TiO₂/G-500, (e) SiO and SiO/G-500, and (f) ZnO/G-300, ZnO/G-500, and ZnO/G-700.

Fig.2 Band structures and DOS profiles of (a) SiO₂, (b) SiO₂-O_v, (c) ZnO, (d) ZnO-O_v, (e) Fe₂O₃, (f) Fe₂O₃-O_v, (g) TiO₂, and (h) TiO₂-O_v.

Fig.3 (a) In situ Raman spectra of graphene at 500 °C and room temperature. (b) AIMD calculations of graphene at presupposed 298 and 573 K, and (c) the corresponding C–C bond length of graphene (marked in (b)) within 5 fs. (d) Energy barriers for forming an oxygen vacancy in ZnO with help of carbon-vacancy-containing graphene. (e) Energy barriers for forming an oxygen vacancy in ZnO.

Fig.4 (a) Rate and (b) cycling (0.5 A·g^?1) performance of ZnO/G, ZnO/G-300, ZnO/G-500, and ZnO/G-700. (c) EIS profiles of the four electrodes. (d) ?E_t/?E_s values of the four electrodes during the discharging time.

Fig.5 (a) E_ad of ZnO and ZnO-O_v for Li⁺. A possible Li⁺ diffusion pathway in (b) ZnO and (c) ZnO-O_v, and corresponding energy barrier profiles. (d) Rate performance of Fe₂O₃/G-500 and Fe₂O₃/G. (e) Rate performance of TiO₂/G-500 and TiO₂/G.

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