Oxygen Activation by N-doped Graphitic Carbon Nanostructures

Autor:	Krishnan Raghavachari, Benjamin W. Noffke, Liang-shi Li, Qiqi Li
Rok vydání:	2015
Předmět:	Materials science Nanostructure Dopant chemistry Inorganic chemistry Doping chemistry.chemical_element Density functional theory Pourbaix diagram Photochemistry Carbon Oxygen Catalysis
Zdroj:	MRS Proceedings. 1725
ISSN:	1946-4274 0272-9172
DOI:	10.1557/opl.2015.164
Popis:	Fundamental understanding of the oxygen reduction reaction (ORR) electrocatalyzed by nitrogen-doped carbon requires a well-defined structure to correlate structure to function. Well-characterized N-doped graphitic nanostructures derived from benzene derivatives have been synthesized in our group, and shown to catalyze a four-electron ORR under alkaline conditions. Density functional theory calculations have been performed on a model N-doped graphitic nanostructure, C50N2H20, to determine an oxygen activation mechanism. With guidance through an experimentally determined Pourbaix diagram, DFT calculations clearly indicate that the catalyst must undergo a 2e−,1H+ reduction to generate a reactive carbanionic intermediate that activates oxygen with a spin inversion.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::6645da9b6c7f22854472d1354e4e133b https://doi.org/10.1557/opl.2015.164 Zobrazit plný text záznamu Full text from SpringerLink