Structural Anisotropy Determining the Oxygen Evolution Mechanism of Strongly Correlated Perovskite Nickelate Electrocatalyst
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. Furthermore, 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.
- Authors:
-
[3];
[4];
[1];
[8];
[1];
[1]
- Xiamen Univ. (China)
- Sun Yat-Sen Univ., Guangdong (China)
- Monash Univ., Melbourne, VIC (Australia)
- Argonne National Lab. (ANL), Lemont, IL (United States)
- Max Planck Inst. for Chemical Physics of Solids, Dresden (Germany)
- National Chiao Tung Univ., Hsinchu (Taiwan)
- National Synchrotron Radiation Research Center, Hsinchu (Taiwan)
- Shenzhen Univ. (China)
- Indiana State Univ., Terre Haute, IN (United States)
- Publication Date:
- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); Australian Research Council; National Natural Science Foundation of China (NSFC)
- OSTI Identifier:
- 1840568
- Grant/Contract Number:
- AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ACS Sustainable Chemistry & Engineering
- Additional Journal Information:
- Journal Volume: 9; Journal Issue: 11; Journal ID: ISSN 2168-0485
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Electrocatalyst; Oxygen evolution reaction; Lattice oxygen mechanism; Anisotropic modulation; Nickelate; Thin films; Radiology; Oxides; Lattices; Oxygen
Citation Formats
Peng, Meilan, Huang, Jijie, Zhu, Yinlong, Zhou, Hua, Hu, Zhiwei, Liao, Yi-Kai, Lai, Yu-Hong, Chen, Chien-Te, Chu, Ying-Hao, Zhang, Kelvin H. L., Fu, Xianzhu, Zuo, Fan, Li, Jianhui, and Sun, Yifei. Structural Anisotropy Determining the Oxygen Evolution Mechanism of Strongly Correlated Perovskite Nickelate Electrocatalyst. United States: N. p., 2021.
Web. doi:10.1021/acssuschemeng.1c00596.
Peng, Meilan, Huang, Jijie, Zhu, Yinlong, Zhou, Hua, Hu, Zhiwei, Liao, Yi-Kai, Lai, Yu-Hong, Chen, Chien-Te, Chu, Ying-Hao, Zhang, Kelvin H. L., Fu, Xianzhu, Zuo, Fan, Li, Jianhui, & Sun, Yifei. Structural Anisotropy Determining the Oxygen Evolution Mechanism of Strongly Correlated Perovskite Nickelate Electrocatalyst. United States. https://doi.org/10.1021/acssuschemeng.1c00596
Peng, Meilan, Huang, Jijie, Zhu, Yinlong, Zhou, Hua, Hu, Zhiwei, Liao, Yi-Kai, Lai, Yu-Hong, Chen, Chien-Te, Chu, Ying-Hao, Zhang, Kelvin H. L., Fu, Xianzhu, Zuo, Fan, Li, Jianhui, and Sun, Yifei. Fri .
"Structural Anisotropy Determining the Oxygen Evolution Mechanism of Strongly Correlated Perovskite Nickelate Electrocatalyst". United States. https://doi.org/10.1021/acssuschemeng.1c00596. https://www.osti.gov/servlets/purl/1840568.
@article{osti_1840568,
title = {Structural Anisotropy Determining the Oxygen Evolution Mechanism of Strongly Correlated Perovskite Nickelate Electrocatalyst},
author = {Peng, Meilan and Huang, Jijie and Zhu, Yinlong and Zhou, Hua and Hu, Zhiwei and Liao, Yi-Kai and Lai, Yu-Hong and Chen, Chien-Te and Chu, Ying-Hao and Zhang, Kelvin H. L. and Fu, Xianzhu and Zuo, Fan and Li, Jianhui and Sun, Yifei},
abstractNote = {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. Furthermore, 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.},
doi = {10.1021/acssuschemeng.1c00596},
journal = {ACS Sustainable Chemistry & Engineering},
number = 11,
volume = 9,
place = {United States},
year = {Fri Mar 12 00:00:00 EST 2021},
month = {Fri Mar 12 00:00:00 EST 2021}
}
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