Volume 21, Issue 24 2502250
Research Article

Crystal Field Stabilization Energy Asymmetrically Constructed Built-in Electric Fields for Efficient Water Cracking

Dengji Xu

Dengji Xu

MOE Key Laboratory of Thermo-Fluid Science and Engineering, School of Energy and Power Engineering, Xi'an Jiaotong University, Xi'an, 710049 China

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Xinran Li

Xinran Li

MOE Key Laboratory of Thermo-Fluid Science and Engineering, School of Energy and Power Engineering, Xi'an Jiaotong University, Xi'an, 710049 China

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Zhenyan Liu

Zhenyan Liu

MOE Key Laboratory of Thermo-Fluid Science and Engineering, School of Energy and Power Engineering, Xi'an Jiaotong University, Xi'an, 710049 China

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Qiang Wang

Qiang Wang

MOE Key Laboratory of Thermo-Fluid Science and Engineering, School of Energy and Power Engineering, Xi'an Jiaotong University, Xi'an, 710049 China

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Di Tian

Di Tian

MOE Key Laboratory of Thermo-Fluid Science and Engineering, School of Energy and Power Engineering, Xi'an Jiaotong University, Xi'an, 710049 China

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Wei Liu

Wei Liu

China Energy Hydrogen Technology Co., Ltd., Beijing, 100007 China

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Zhiguo Qu

Corresponding Author

Zhiguo Qu

MOE Key Laboratory of Thermo-Fluid Science and Engineering, School of Energy and Power Engineering, Xi'an Jiaotong University, Xi'an, 710049 China

E-mail: [email protected]

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First published: 24 April 2025

Abstract

Efficient bifunctional electrocatalysts for hydrogen and oxygen evolution reactions (HER and OER) play crucial roles in water electrolysis. However, the discrepancy in binding affinities of catalytic sites to O/H-contained intermediates makes it difficult to achieve OER and HER bifunctional catalysis simultaneously. Multi-component heterostructures have been demonstrated to be an effective solution to realize bifunctional electrocatalysts, but the division of labor and action mechanism of each component are not fully elucidated. Therefore, based on asymmetrical crystal field stabilization energy (CFSE) between NiS and Ni2P, the heterogeneous catalyst (NiS/Ni2P@NF) with built-in electric field (BEF) is constructed in this paper, which showed efficient bifocal water cracking. DFT calculation has confirmed that BEF causes the directional movement of electrons in the material, thus optimizing the OER/HER reaction path. Further control experiments indicated that NiS and Ni2P serves as the active species for the corresponding OER and HER, thus NiS/Ni2P@NF delivers a remarkably reduced cell voltage of 1.62 V (10 mA cm−2) within a H-type electrolyzer as both anode and cathode electrodes. The strategy of constructing BEF based on asymmetrical CFSE has the potential to precisely induce the local electron flow of the catalytic site and accurately design multifunctional catalysts with composition-function contrast.

Conflict of Interest

The authors declare no conflict of interest.

Data Availability Statement

The data that support the findings of this study are available in the supplementary material of this article.

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