Citation: Sumaira Nazar Hussain, Yana Men, Zhen Li, Pingping Zhao, Gongzhen Cheng, Wei Luo. Molybdenum-induced tuning 3d-orbital electron filling degree of CoSe₂ for alkaline hydrogen and oxygen evolution reactions[J]. Chinese Chemical Letters, ;2023, 34(2): 107364. doi: 10.1016/j.cclet.2022.03.087 shu

Molybdenum-induced tuning 3d-orbital electron filling degree of CoSe₂ for alkaline hydrogen and oxygen evolution reactions

Sumaira Nazar Hussain ^{a, 1} ,
Yana Men ^{a, 1} ,
Zhen Li ^{a, 1} ,
Pingping Zhao ^b ,
Gongzhen Cheng ^{a, *,} ,
Wei Luo ^{a, c, *,}

a.
College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, China
b.
School of Printing and Packaging, Wuhan University, Wuhan 430072, China
c.
Suzhou Institute of Wuhan University, Suzhou 215123, China

gzcheng@whu.edu.cn

wluo@whu.edu.cn

Received Date: 16 December 2021
Revised Date: 9 February 2022
Accepted Date: 22 March 2022
Available Online: 24 March 2022

Figures(4)

The development of high-performance non-precious metal-based robust bifunctional electrocatalyst for both hydrogen evolution reaction (HER) and oxygen evolution reactions (OER) in alkaline media is essential for the electrochemical overall water splitting technologies. Herein, we demonstrate that the HER/OER performance of CoSe₂ can be significantly enhanced by tuning the 3d-orbital electron filling degree through Mo doping. Both density functional theory (DFT) calculations and experimental results imply that the doping of Mo with higher proportion of the unoccupied d-orbital (P_un) could not only serve as the active center for water adsorption to enhance the water molecule activation, but also modulate the electronic structures of Co metal center leading to the optimized adsorption strength of *H. As expected, the obtained Mo-CoSe₂ exhibits a remarkable bifunctional performance with overpotential of only 85 mV for HER and 245 mV for OER to achieve the current density of 10 mA/cm² in alkaline media. This work will provide a valuable insight to design highly efficient bifunctional electrocatalyst towards HER and OER.
- Alkaline HER,
- OER,
- Cobalt selenide,
- Proportion of unoccupied d-orbital (P_un),
- 3d-orbital electron filling degree,
- DFT
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

Molybdenum-induced tuning 3d-orbital electron filling degree of CoSe2 for alkaline hydrogen and oxygen evolution reactions

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通讯作者: 陈斌, bchen63@163.com

Molybdenum-induced tuning 3d-orbital electron filling degree of CoSe₂ for alkaline hydrogen and oxygen evolution reactions