Tuning the p-Orbital Electron Structure of s-Block Metal Ca Enables a High-Performance Electrocatalyst for Oxygen Reduction

Tuning the p-Orbital Electron Structure of s-Block Metal Ca Enables a High-Performance Electrocatalyst for Oxygen Reduction

© 2021 Wiley-VCH GmbH.

Bibliographische Detailangaben
Veröffentlicht in:Advanced materials (Deerfield Beach, Fla.). - 1998. - 33(2021), 51 vom: 15. Dez., Seite e2107103
1. Verfasser: Lin, Zhiyu (VerfasserIn)
Weitere Verfasser: Huang, Hao, Cheng, Ling, Hu, Wei, Xu, Pengping, Yang, Yang, Li, Jianmin, Gao, Feiyue, Yang, Kang, Liu, Shuai, Jiang, Peng, Yan, Wensheng, Chen, Shi, Wang, Changlai, Tong, Huigang, Huang, Minxue, Zheng, Wei, Wang, Hui, Chen, Qianwang
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2021
Zugriff auf das übergeordnete Werk:Advanced materials (Deerfield Beach, Fla.)
Schlagworte:Journal Article active center oxygen reduction p-orbital electron structure s-block metal Ca single atom
Beschreibung
Zusammenfassung:© 2021 Wiley-VCH GmbH.
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 CaN, 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
Beschreibung:Date Revised 22.12.2021
published: Print-Electronic
Citation Status PubMed-not-MEDLINE
ISSN:1521-4095
DOI:10.1002/adma.202107103