Screening A-site ordered quadruple perovskites for alkaline hydrogen evolution reaction via unifying electronic configuration descriptor
Dynamic adsorption processes of reaction intermediates for alkaline hydrogen evolution (HER) catalysts are still confusing to understand. Here, we report a series of A -site ordered quadruple perovskite ruthenium-based electrocatalysts A Cu 3 Ru 4 O 12 ( A = Na, Ca, Nd, and La), with the target samp...
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| Published in | Chinese physics B Vol. 33; no. 12; pp. 128101 - 511 |
|---|---|
| Main Authors | , , , , , , , , , , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Chinese Physical Society and IOP Publishing Ltd
01.12.2024
|
| Subjects | |
| Online Access | Get full text |
| ISSN | 1674-1056 2058-3834 |
| DOI | 10.1088/1674-1056/ad8074 |
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| Abstract | Dynamic adsorption processes of reaction intermediates for alkaline hydrogen evolution (HER) catalysts are still confusing to understand. Here, we report a series of
A
-site ordered quadruple perovskite ruthenium-based electrocatalysts
A
Cu
3
Ru
4
O
12
(
A
= Na, Ca, Nd, and La), with the target sample SrCu
3
Ru
4
O
12
exhibiting a very low overpotential (46 mV @10 mA·cm
−2
) and excellent catalytic stability with little decays after 48-h durability test. Precise tuning
A
-site cations can change the average valence state of Cu and Ru, thus the plot of HER activity
versus
the average Ru valence number shows a volcano-type relationship. Density functional theory indicates that the Ru 4d orbitals of SrCu
3
Ru
4
O
12
possesses the most suitable d-band center position among the five samples, which might be the key parameter to determine the catalytic performance. Our work provides further insight into the discovering advanced, efficient hydrogen evolution catalysts through designing precise descriptor. |
|---|---|
| AbstractList | Dynamic adsorption processes of reaction intermediates for alkaline hydrogen evolution(HER)catalysts are still con-fusing to understand.Here,we report a series of A-site ordered quadruple perovskite ruthenium-based electrocatalysts ACu3Ru4O12(A=Na,Ca,Nd,and La),with the target sample SrCu3Ru4O12 exhibiting a very low overpotential(46 mV@10 mA·cm-2)and excellent catalytic stability with little decays after 48-h durability test.Precise tuning A-site cations can change the average valence state of Cu and Ru,thus the plot of HER activity versus the average Ru valence number shows a volcano-type relationship.Density functional theory indicates that the Ru 4d orbitals of SrCu3Ru4O12 possesses the most suitable d-band center position among the five samples,which might be the key parameter to determine the cat-alytic performance.Our work provides further insight into the discovering advanced,efficient hydrogen evolution catalysts through designing precise descriptor. Dynamic adsorption processes of reaction intermediates for alkaline hydrogen evolution (HER) catalysts are still confusing to understand. Here, we report a series of A -site ordered quadruple perovskite ruthenium-based electrocatalysts A Cu 3 Ru 4 O 12 ( A = Na, Ca, Nd, and La), with the target sample SrCu 3 Ru 4 O 12 exhibiting a very low overpotential (46 mV @10 mA·cm −2 ) and excellent catalytic stability with little decays after 48-h durability test. Precise tuning A -site cations can change the average valence state of Cu and Ru, thus the plot of HER activity versus the average Ru valence number shows a volcano-type relationship. Density functional theory indicates that the Ru 4d orbitals of SrCu 3 Ru 4 O 12 possesses the most suitable d-band center position among the five samples, which might be the key parameter to determine the catalytic performance. Our work provides further insight into the discovering advanced, efficient hydrogen evolution catalysts through designing precise descriptor. |
| Author | Wu, Lailei He, Xian Zhang, Bowen Lei, Ming Xie, Xinyu Li, Wenbo Sun, Ning Zheng, Zhichuan Gou, Huiyang Dong, Xiangjiang Qin, Yang Wei, Peng Zhang, Yixiao Yu, Runze Huang, Kai |
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| Keywords | descriptor quadruple perovskites Ru-based electrocatalyst density functional theory hydrogen evolution reaction |
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| Snippet | Dynamic adsorption processes of reaction intermediates for alkaline hydrogen evolution (HER) catalysts are still confusing to understand. Here, we report a... Dynamic adsorption processes of reaction intermediates for alkaline hydrogen evolution(HER)catalysts are still con-fusing to understand.Here,we report a series... |
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| SubjectTerms | density functional theory descriptor hydrogen evolution reaction quadruple perovskites Ru-based electrocatalyst |
| Title | Screening A-site ordered quadruple perovskites for alkaline hydrogen evolution reaction via unifying electronic configuration descriptor |
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