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- Title
Accelerating water dissociation kinetics of Ni<sub>3</sub>N by tuning interfacial orbital coupling.
- Authors
Wu, Yishang; Xie, Yufang; Niu, Shuwen; Zang, Yipeng; Cai, Jinyan; Bian, Zenan; Yin, Xuanwei; Fang, Yanyan; Sun, Da; Niu, Di; Lu, Zheng; Mosallanezhad, Amirabbas; Wang, Huijuan; Rao, Dewei; Pan, Hongge; Wang, Gongming
- 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.
- Publication
Nano Research, 2021, Vol 14, Issue 10, p3458
- ISSN
1998-0124
- Publication type
Article
- DOI
10.1007/s12274-021-3562-1