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Cited by 206Electrocatalysts for Energy ConversionCO2 Reduction Techniques and CatalystsMachine Learning in Materials Science

Screening highly active perovskites for hydrogen-evolving reaction via unifying ionic electronegativity descriptor

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Guan, Daqin, Zhou, Jing, Huang, Yu-Cheng, Dong, Chung-Li, Wang, Jian-Qiang, Zhou, Wei, Shao, Zongping·2019·Nature Communications
DOI 10.1038/s41467-019-11847-wPMC PMC6704169
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Abstract

Abstract Facile and reliable screening of cost-effective, high-performance and scalable electrocatalysts is key for energy conversion technologies such as water splitting. ABO3-δ perovskites, with rich constitutions and structures, have never been designed via activity descriptors for critical hydrogen evolution reaction (HER). Here, we apply coordination rationales to introduce A-site ionic electronegativity (AIE) as an efficient unifying descriptor to predict the HER activities of 13 cobalt-based perovskites. Compared with A-site structural or thermodynamic parameter, AIE endows the HER activity with the best volcano trend. (Gd0.5La0.5)BaCo2O5.5+δ predicted from an AIE value of ~2.33 exceeds the state-of-the-art Pt/C catalyst in electrode activity and stability. X-ray absorption and computational studies reveal that the peak HER activities at a moderate AIE value of ~2.33 can be associated with the optimal electronic states of active B-sites via inductive effect in perovskite structure (~200 nm depth), including Co valence, Co-O bond covalency, band gap and O 2p-band position.

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Authors
Guan, D., Zhou, J., Huang, Y.-C., Dong, C.-L., Wang, J.-Q., Zhou, W., & Shao, Z.
Affiliations
  • Nanjing Tech University (CN)
  • Chinese Academy of Sciences (CN)
  • Tamkang University (TW)
Corresponding author
  • Zhou, Wei
  • Shao, Zongping
ORCID
Venue
Nature Communications
Publisher
Springer Science and Business Media LLC
Published
2019-08-21
Volume
10
Issue
1
Pages
3755-3755
ISSN
2041-1723 (ISSN-L)
DOI
10.1038/s41467-019-11847-w
PMC
PMC6704169
OpenAlex
W2969767808
Cited by
206
References
2
Citations by year
2026: 18 · 2025: 21 · 2024: 33 · 2023: 35 · 2022: 35 · 2021: 36 · 2020: 25 · 2019: 3
FWCI
5.27
Type
journal article
Language
en
Open access
Licence
Locations
  • Nature Communications (publishedVersion, cc-by)
  • Europe PMC (PubMed Central) (publishedVersion, cc-by)
  • PubMed Central (publishedVersion, cc-by)
  • PubMed (publishedVersion)
  • Tamkang University Institutional Repository (TKUIR) (submittedVersion)
  • RePEc: Research Papers in Economics (submittedVersion)
  • DOAJ (DOAJ: Directory of Open Access Journals) (submittedVersion)
  • DOAJ (DOAJ: Directory of Open Access Journals) (submittedVersion, cc-by-sa)
Funders
National Natural Science Foundation of China (2018YFB0905400, 21576135)
Topics
  • Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › Electrocatalysts for Energy Conversion
  • Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › CO2 Reduction Techniques and Catalysts
  • Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
Keywords
hydrogen evolution reaction, perovskite electrocatalysts, activity descriptors, water splitting, volcano plot, inductive effects, band gap, catalyst screening

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