Computational mechanistic insights into CO oxidation reaction over Fe decorated C24N24 fullerene

Autor:	Ehsan Shakerzadeh, Mehdi D. Esrafili, Hosein Hamadi
Rok vydání:	2019
Předmět:	Fullerene Chemistry 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Photochemistry 01 natural sciences Redox 0104 chemical sciences Catalysis Inorganic Chemistry Atom Materials Chemistry Physical and Theoretical Chemistry 0210 nano-technology
Zdroj:	Inorganic Chemistry Communications. 106:190-196
ISSN:	1387-7003
Popis:	The potential application of a single Fe atom decorated C 24 N 24 fullerene (Fe@C 24 N 24 ) as a highly active catalyst for the CO oxidation is investigated through the dispersion-corrected DFT calculations. Three different CO oxidation reaction pathways, including the Eley-Rideal (ER), the Langmuir-Hinshelwood (LH) and the termolecular Eley-Rideal (TER) are investigated comparably. Our results indicate that the CO oxidation would like to occur via the TER mechanism owing to its small activation energies. The calculated energy barrier for the rate-determining step of the TER pathway is 0.35 eV. The results reveal that Fe@C 24 N 24 can be regarded as an innovative metal-free catalyst for the low temperature oxidation of toxic CO.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::b473eddb3ebae428148ffe7b156c4b62 https://doi.org/10.1016/j.inoche.2019.06.014 Zobrazit plný text záznamu Full Text from ScienceDirect