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  Identifying a Universal Activity Descriptor and a Unifying Mechanism Concept on Perovskite Oxides for Green Hydrogen Production

Guan, D., Xu, H., Zhang, Q., Huang, Y.-C., Shi, C., Chang, Y.-C., Xu, X., Tang, J., Gu, Y., Pao, C.-W., Haw, S.-C., Chen, J.-M., Hu, Z., Ni, M., & Shao, Z. (2023). Identifying a Universal Activity Descriptor and a Unifying Mechanism Concept on Perovskite Oxides for Green Hydrogen Production. Advanced Materials, 35(44):, pp. 1-17. doi:10.1002/adma.202305074.

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アイテムのパーマリンク: https://hdl.handle.net/21.11116/0000-000D-C77F-5 版のパーマリンク: https://hdl.handle.net/21.11116/0000-000E-0418-3
資料種別: 学術論文

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 作成者:
Guan, Daqin1, 著者
Xu, Hengyue1, 著者
Zhang, Qingwen1, 著者
Huang, Yu-Cheng1, 著者
Shi, Chenliang1, 著者
Chang, Yu-Chung1, 著者
Xu, Xiaomin1, 著者
Tang, Jiayi1, 著者
Gu, Yuxing1, 著者
Pao, Chih-Wen1, 著者
Haw, Shu-Chih1, 著者
Chen, Jin-Ming1, 著者
Hu, Zhiwei2, 著者           
Ni, Meng1, 著者
Shao, Zongping1, 著者
所属:
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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 要旨: Producing indispensable hydrogen and oxygen for social development via water electrolysis shows more prospects than other technologies. Although electrocatalysts have been explored for centuries, a universal activity descriptor for both hydrogen-evolution reaction (HER) and oxygen-evolution reaction (OER) is not yet developed. Moreover, a unifying concept is not yet established to simultaneously understand HER/OER mechanisms. Here, the relationships between HER/OER activities in three common electrolytes and over ten representative material properties on 12 3d-metal-based model oxides are rationally bridged through statistical methodologies. The orbital charge-transfer energy (& UDelta;) can serve as an ideal universal descriptor, where a neither too large nor too small & UDelta; (& AP;1 eV) with optimal electron-cloud density around Fermi level affords the best activities, fulfilling Sabatier's principle. Systematic experiments and computations unravel that pristine oxide with & UDelta; & AP; 1 eV possesses metal-like high-valence configurations and active lattice-oxygen sites to help adsorb key protons in HER and induce lattice-oxygen participation in the OER, respectively. After reactions, partially generated metals in the HER and high-valence hydroxides in the OER dominate proton adsorption and couple with pristine lattice-oxygen activation, respectively. These can be successfully rationalized by the unifying orbital charge-transfer theory. This work provides the foundation of rational material design and mechanism understanding for many potential applications.
A universal activity descriptor (orbital charge-transfer energy) is successfully extracted from various materials' physicochemical properties for both hydrogen-evolving and oxygen-evolving reactions in multiple electrolytes. Systematic experiments and computations reveal the life-cycle HER and OER mechanisms and identify the unifying orbital charge-transfer theory as a powerful mechanism analysis tool and foundation.image

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言語: eng - English
 日付: 2023-07-152023-07-15
 出版の状態: 出版
 ページ: -
 出版情報: -
 目次: -
 査読: -
 識別子(DOI, ISBNなど): ISI: 001068123400001
DOI: 10.1002/adma.202305074
 学位: -

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出版物 1

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出版物名: Advanced Materials
  省略形 : Adv. Mater.
種別: 学術雑誌
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出版社, 出版地: Weinheim : Wiley-VCH
ページ: - 巻号: 35 (44) 通巻号: 2305074 開始・終了ページ: 1 - 17 識別子(ISBN, ISSN, DOIなど): ISSN: 0935-9648
CoNE: https://pure.mpg.de/cone/journals/resource/954925570855