Unusual double ligand holes as catalytic active sites in LiNiO2

Haoliang Huang, Yu-Chung Chang, Yu-Cheng Huang, Lili Li, Alexander C. Komarek, Liu Hao Tjeng, Yuki Orikasa, Chih-Wen Pao, Ting-Shan Chan, Jin-Ming Chen, Shu-Chih Haw, Jing Zhou, Yifeng Wang, Hong-Ji Lin, Chien-Te Chen, Chung-Li Dong, Chang-Yang Kuo, Jian-Qiang Wang, Zhiwei Hu and Linjuan Zhang ()
Additional contact information
Haoliang Huang: Chinese Academy of Sciences
Yu-Chung Chang: National Synchrotron Radiation Research Center
Yu-Cheng Huang: Tamkang University
Lili Li: Chinese Academy of Sciences
Alexander C. Komarek: Max Planck Institute for Chemical Physics of Solids
Liu Hao Tjeng: Max Planck Institute for Chemical Physics of Solids
Yuki Orikasa: Ritsumeikan University, Kusatsu
Chih-Wen Pao: National Synchrotron Radiation Research Center
Ting-Shan Chan: National Synchrotron Radiation Research Center
Jin-Ming Chen: National Synchrotron Radiation Research Center
Shu-Chih Haw: National Synchrotron Radiation Research Center
Jing Zhou: Chinese Academy of Sciences
Yifeng Wang: Chinese Academy of Sciences
Hong-Ji Lin: National Synchrotron Radiation Research Center
Chien-Te Chen: National Synchrotron Radiation Research Center
Chung-Li Dong: Tamkang University
Chang-Yang Kuo: National Synchrotron Radiation Research Center
Jian-Qiang Wang: Chinese Academy of Sciences
Zhiwei Hu: Max Planck Institute for Chemical Physics of Solids
Linjuan Zhang: Chinese Academy of Sciences

Nature Communications, 2023, vol. 14, issue 1, 1-14

Abstract: Abstract Designing efficient catalyst for the oxygen evolution reaction (OER) is of importance for energy conversion devices. The anionic redox allows formation of O-O bonds and offers higher OER activity than the conventional metal sites. Here, we successfully prepare LiNiO2 with a dominant 3d8L configuration (L is a hole at O 2p) under high oxygen pressure, and achieve a double ligand holes 3d8L2 under OER since one electron removal occurs at O 2p orbitals for NiIII oxides. LiNiO2 exhibits super-efficient OER activity among LiMO2, RMO3 (M = transition metal, R = rare earth) and other unary 3d catalysts. Multiple in situ/operando spectroscopies reveal NiIII→NiIV transition together with Li-removal during OER. Our theory indicates that NiIV (3d8L2) leads to direct O-O coupling between lattice oxygen and *O intermediates accelerating the OER activity. These findings highlight a new way to design the lattice oxygen redox with enough ligand holes created in OER process.

Date: 2023
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DOI: 10.1038/s41467-023-37775-4

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