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  Structural Anisotropy Determining the Oxygen Evolution Mechanism of Strongly Correlated Perovskite Nickelate Electrocatalyst

Peng, M., Huang, J., Zhu, Y., Zhou, H., Hu, Z., Liao, Y.-K., et al. (2021). Structural Anisotropy Determining the Oxygen Evolution Mechanism of Strongly Correlated Perovskite Nickelate Electrocatalyst. ACS Sustainable Chemistry & Engineering, 9(11), 4262-4270. doi:10.1021/acssuschemeng.1c00596.

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 Creators:
Peng, Meilan1, Author
Huang, Jijie1, Author
Zhu, Yinlong1, Author
Zhou, Hua1, Author
Hu, Zhiwei2, Author              
Liao, Yi-Kai1, Author
Lai, Yu-Hong1, Author
Chen, Chien-Te1, Author
Chu, Ying-Hao1, Author
Zhang, Kelvin H. L.1, Author
Fu, Xianzhu1, Author
Zuo, Fan1, Author
Li, Jianhui1, Author
Sun, Yifei1, Author
Affiliations:
1External Organizations, ou_persistent22              
2Zhiwei Hu, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863461              

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Free keywords: Anisotropic modulation, Electrocatalyst, Lattice oxygen mechanism, Nickelate, Oxygen evolution reaction, Anisotropy, Electrocatalysts, Neodymium compounds, Nickel compounds, Oxygen, Oxygen evolution reaction, Perovskite, Catalytic mechanisms, Critical determinant, Density function theory, Evolution mechanism, Oxygen evolution reaction (oer), Oxygen vacancy formation energies, Reaction mechanism, Structural anisotropy, Oxygen vacancies
 Abstract: The regulation of reactive centers by involving the participation of lattice oxygen has been reported as an effective strategy for lowering the reaction barrier for the oxygen evolution reaction (OER). However, the control of the OER pathway by taking advantage of the intrinsic properties of catalysts remains a challenging task. Herein, we adopt perovskite nickelate (i.e., NdNiO3 (NNO)) and establish the link between structural anisotropy and the OER catalytic mechanism. The results elucidate that NNO with (100), (110), and (111) orientations display similar oxidative states and metal-oxygen covalency characteristics but distinct OER activities following the order of (100) > (110) > (111). Density function theory (DFT) results confirm that film orientation is a critical determinant of the reaction mechanism. The OER on (100)-NNO favors proceeding via a lattice-oxygen-mediated mechanism (LOM). In contrast, the reaction on (110)-NNO and (111)-NNO follows the adsorbate evolution mechanism (AEM). The anisotropic oxygen vacancy formation energy and stability are strongly correlated to the reaction mechanism and performance, which can be described in brief by the metal-oxygen bond valence. Our results are a step toward achieving the long-sought convenient approach to tune the OER mechanism, which is applicable for a wide range of sustainable energy-related devices. © 2021 American Chemical Society. All rights reserved.

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Language(s): eng - English
 Dates: 2021-03-122021-03-12
 Publication Status: Published in print
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 Identifiers: DOI: 10.1021/acssuschemeng.1c00596
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Title: ACS Sustainable Chemistry & Engineering
Source Genre: Journal
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Pages: - Volume / Issue: 9 (11) Sequence Number: - Start / End Page: 4262 - 4270 Identifier: -