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231225s2021 xx |||||o 00| ||eng c |
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|a 10.1002/adma.202107103
|2 doi
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|a pubmed24n1105.xml
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|a (NLM)34636109
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|a DE-627
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|a eng
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|a Lin, Zhiyu
|e verfasserin
|4 aut
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|a Tuning the p-Orbital Electron Structure of s-Block Metal Ca Enables a High-Performance Electrocatalyst for Oxygen Reduction
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|c 2021
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|a Text
|b txt
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 22.12.2021
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2021 Wiley-VCH GmbH.
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|a Most previous efforts are devoted to developing transition metals as electrocatalysts guided by the d-band center model. The metals of the s-block of the periodic table have so far received little attention in the application of oxygen reduction reactions (ORR). Herein, a carbon catalyst with calcium (Ca) single atom coordinated with N and O is reported, which displays exceptional ORR activities in both acidic condition (E1/2 = 0.77 V, 0.1 m HClO4 ) and alkaline condition (E1/2 = 0.90 V, 0.1 m KOH). The CaN, O/C exhibits remarkable performance in zinc-air battery with a maximum power density of 218 mW cm-2 , superior to a series of catalysts reported so far. X-ray absorption near-edge structure (XANES) characterization confirms the formation of N- and O-atom-coordinated Ca in the carbon matrix. Density functional theory (DFT) calculations reveal that the high catalytic activity of main-group Ca is ascribed to the fact that its p-orbital electron structure is regulated by N and O coordination so that the highest peak (EP ) of the projected density of states (PDOS) for the Ca atom is moved close to the Fermi level, thereby facilitating the adsorption of ORR intermediates and electron transfer
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|a Journal Article
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|a active center
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|a oxygen reduction
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|a p-orbital electron structure
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|a s-block metal Ca
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|a single atom
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|a Huang, Hao
|e verfasserin
|4 aut
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|a Cheng, Ling
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|a Hu, Wei
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|a Xu, Pengping
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|a Yang, Yang
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|a Li, Jianmin
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|a Gao, Feiyue
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|a Yang, Kang
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|a Liu, Shuai
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|a Jiang, Peng
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|a Yan, Wensheng
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|a Chen, Shi
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|a Wang, Changlai
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|a Tong, Huigang
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|a Huang, Minxue
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|a Zheng, Wei
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|a Wang, Hui
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|a Chen, Qianwang
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| 773 |
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|i Enthalten in
|t Advanced materials (Deerfield Beach, Fla.)
|d 1998
|g 33(2021), 51 vom: 15. Dez., Seite e2107103
|w (DE-627)NLM098206397
|x 1521-4095
|7 nnns
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|g volume:33
|g year:2021
|g number:51
|g day:15
|g month:12
|g pages:e2107103
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|u http://dx.doi.org/10.1002/adma.202107103
|3 Volltext
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|d 33
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|h e2107103
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