In Search for Structure of Active Site in Iron-Based Oxygen Reduction Electrocatalysts

Autor:	Shih-hung Chou, Allen Siedle, Manish Jain
Rok vydání:	2006
Předmět:	Exothermic reaction biology Hydrogen Graphene Chemistry Inorganic chemistry Active site chemistry.chemical_element Edge (geometry) Nitrogen Endothermic process Surfaces Coatings and Films law.invention law Materials Chemistry biology.protein Physical and Theoretical Chemistry Nitriding
Zdroj:	The Journal of Physical Chemistry B. 110:4179-4185
ISSN:	1520-5207 1520-6106
Popis:	Calculations to elucidate the structure of Fe-based electrocatalysts were performed. Lowest energy configurations for incorporation of nitrogen in bulk of graphene sheet as well as on edge were determined. Substitution of nitrogen in bulk graphene is endothermic, while on the edge it can be either exothermic, if hydrogen is present, or endothermic. Energies of various configurations for the incorporation of iron on the edge of the nitrided graphene sheet were also examined. In the absence of hydrogen, iron prefers to bond with nitrogen and a carbon atom. In the presence of hydrogen, however, iron was found to prefer bonding to two nitrogen atoms on the graphene edge.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a59cd7abb7d283410256b1578dc71bcc https://doi.org/10.1021/jp055799l Zobrazit plný text záznamu