Revisiting catalytic performance of supported metal dimers for oxygen reduction reaction via magnetic coupling from first principles

In this study, we selected 10 Co-based double-atom catalysts (DACs) catalysts, namely CoMN6-gra(OH) (M ​= ​Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn), and investigated their oxygen reduction reactions (ORR) catalytic performances with/without considering the magnetic coupling by means of density functio...

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Published inAdvanced Powder Materials Vol. 1; no. 3; p. 100031
Main Authors Yu, Linke, Li, Fengyu, Zhao, Jingxiang, Chen, Zhongfang
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.07.2022
KeAi Communications Co. Ltd
Subjects
d-band center
Double-atom catalysts
First-principles calculations
Magnetic coupling
Oxygen reduction reaction
First-principles calculations
Double-atom catalysts
Oxygen reduction reaction
Magnetic coupling
d-band center
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Abstract In this study, we selected 10 Co-based double-atom catalysts (DACs) catalysts, namely CoMN6-gra(OH) (M ​= ​Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn), and investigated their oxygen reduction reactions (ORR) catalytic performances with/without considering the magnetic coupling by means of density functional theory (DFT) calculations. It was found that CoNiN6-gra(OH), CoCuN6-gra(OH), and CoZnN6-gra(OH) exhibit good catalytic activity of ORR (with low overpotentials of 0.33, 0.34 and 0.23 ​V, respectively) when the magnetic coupling is considered. In particular, magnetic changes in CoMN6-gra(OH) candidates play a vital role in their ORR catalytic activity. Interestingly, the d-band center can be utilized to well rationalize the ORR catalytic activity. This work highlights the importance of considering the magnetic coupling to well predict the activity of ORR catalysts, and discloses that the manipulation of the magnetic coupling between transition metal atoms is an emerging and powerful approach for the development of high-performance electrocatalysts for ORR and other related reactions. [Display omitted]
AbstractList In this study, we selected 10 Co-based double-atom catalysts (DACs) catalysts, namely CoMN6-gra(OH) (M ​= ​Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn), and investigated their oxygen reduction reactions (ORR) catalytic performances with/without considering the magnetic coupling by means of density functional theory (DFT) calculations. It was found that CoNiN6-gra(OH), CoCuN6-gra(OH), and CoZnN6-gra(OH) exhibit good catalytic activity of ORR (with low overpotentials of 0.33, 0.34 and 0.23 ​V, respectively) when the magnetic coupling is considered. In particular, magnetic changes in CoMN6-gra(OH) candidates play a vital role in their ORR catalytic activity. Interestingly, the d-band center can be utilized to well rationalize the ORR catalytic activity. This work highlights the importance of considering the magnetic coupling to well predict the activity of ORR catalysts, and discloses that the manipulation of the magnetic coupling between transition metal atoms is an emerging and powerful approach for the development of high-performance electrocatalysts for ORR and other related reactions.
In this study, we selected 10 Co-based double-atom catalysts (DACs) catalysts, namely CoMN6-gra(OH) (M ​= ​Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn), and investigated their oxygen reduction reactions (ORR) catalytic performances with/without considering the magnetic coupling by means of density functional theory (DFT) calculations. It was found that CoNiN6-gra(OH), CoCuN6-gra(OH), and CoZnN6-gra(OH) exhibit good catalytic activity of ORR (with low overpotentials of 0.33, 0.34 and 0.23 ​V, respectively) when the magnetic coupling is considered. In particular, magnetic changes in CoMN6-gra(OH) candidates play a vital role in their ORR catalytic activity. Interestingly, the d-band center can be utilized to well rationalize the ORR catalytic activity. This work highlights the importance of considering the magnetic coupling to well predict the activity of ORR catalysts, and discloses that the manipulation of the magnetic coupling between transition metal atoms is an emerging and powerful approach for the development of high-performance electrocatalysts for ORR and other related reactions. [Display omitted]
ArticleNumber 100031
Author Yu, Linke
Chen, Zhongfang
Li, Fengyu
Zhao, Jingxiang
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  organization: Department of Chemistry, University of Puerto Rico, Rio Piedras Campus, San Juan, PR, 00931, USA
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Keywords First-principles calculations
Double-atom catalysts
Oxygen reduction reaction
Magnetic coupling
d-band center
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Snippet In this study, we selected 10 Co-based double-atom catalysts (DACs) catalysts, namely CoMN6-gra(OH) (M ​= ​Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn), and...
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SubjectTerms d-band center
Double-atom catalysts
First-principles calculations
Magnetic coupling
Oxygen reduction reaction
Title Revisiting catalytic performance of supported metal dimers for oxygen reduction reaction via magnetic coupling from first principles
URI https://dx.doi.org/10.1016/j.apmate.2022.01.004
https://doaj.org/article/380b4fdf3a2e41548dd6bc2185df4a9f
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