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Journal Article

Unusual double ligand holes as catalytic active sites in LiNiO2

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Komarek,  Alexander C.
Alexander Komarek, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Tjeng,  Liu Hao
Liu Hao Tjeng, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Hu,  Zhiwei
Zhiwei Hu, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Huang, H., Chang, Y.-C., Huang, Y.-C., Li, L., Komarek, A. C., Tjeng, L. H., et al. (2023). Unusual double ligand holes as catalytic active sites in LiNiO2. Nature Communications, 14: 2112, pp. 1-14. doi:10.1038/s41467-023-37775-4.


Cite as: https://hdl.handle.net/21.11116/0000-000D-0811-7
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. © 2023. The Author(s).