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Research Article

Accelerating water dissociation kinetics of Ni3N by tuning interfacial orbital coupling

Yishang Wu1,§, Yufang Xie1,§, Shuwen Niu1( ), Yipeng Zang1, Jinyan Cai1, Zenan Bian1, Xuanwei Yin1, Yanyan Fang1, Da Sun1, Di Niu1, Zheng Lu1, Amirabbas Mosallanezhad1, Huijuan Wang2, Dewei Rao3( ), Hongge Pan4,5, Gongming Wang1( )
Hefei National Laboratory for Physical Science at the Microscale,Department of Chemistry, University of Science and Technology of China,Hefei,230026,China;
Experimental Center of Engineering and Material Science,University of Science and Technology of China,Hefei,230026,China;
School of Materials Science and Engineering,Jiangsu University,Zhenjiang,212013,China;
Institute of Science and Technology for New Energy,Xi'an Technological University,Xi'an,710021,China;
School of Materials Science and Engineering,State Key Laboratory of Silicon Materials, Zhejiang University,Hangzhou,310027,China;

§ Yishang Wu and Yufang Xie contributed equally to this work.

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Graphical Abstract

Abstract

The high unoccupied d band energy of Ni3N basically results in weak orbital coupling with water molecule, consequently leading to slow water dissociation kinetics. Herein, we demonstrate Cr doping can downshift the unoccupied d orbitals and strengthen the interfacial orbital coupling to boost the water dissociation kinetics. The prepared Cr-Ni3N/Ni displays an impressive overpotential of 37 mV at 10 mA·cmgeo-2, close to the benchmark Pt/C in 1.0 M KOH solution. Refined structural analysis reveals the Cr dopant exists as the Cr-N6 states and the average d band energy of Ni3N is also lowered. Density functional theory calculation further confirms the downshifted d band energy can strengthen the orbital coupling between the unpaired electrons in O 2p and the unoccupied state of Ni 3d, which thus facilitates the water adsorption and dissociation. The work provides a new concept to achieve on-demand functions for hydrogen evolution catalysis and beyond, by regulating the interfacial orbital coupling.

Keywords

unoccupied d orbitalsNi3NCr-N6 dopinginterfacial orbital couplinghydrogen evolution reaction

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Nano Research
Volume 14 Issue 10,
October 2021
Pages 3458-3465
DOI: 10.1007/s12274-021-3562-1
Cite this article:
Wu Y, Xie Y, Niu S, et al. Accelerating water dissociation kinetics of Ni3N by tuning interfacial orbital coupling. Nano Research, 2021, 14(10): 3458-3465. https://doi.org/10.1007/s12274-021-3562-1
Topics:
Hydrogen evolution reaction

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Received: 03 March 2021
Revised: 06 April 2021
Accepted: 01 May 2021
Published: 11 June 2021
© Tsinghua University Press and Springer-Verlag GmbH Germany, part of Springer Nature 2021
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