Formation Mechanism, Geometric Stability and Catalytic Activity of a Single Iron Atom Supported on N-Doped Graphene.
Chemphyschem
; 20(19): 2506-2517, 2019 10 02.
Article
en En
| MEDLINE
| ID: mdl-31418975
ABSTRACT
Based on density functional theory (DFT) calculations, the formation geometries, stability and catalytic properties of single-atom iron anchored on xN-doped graphene (xN-graphene-Fe, x=1, 2, 3) sheet are systemically investigated. It is found that the different kinds and numbers of gas reactants can effectively regulate the electronic structure and magnetic properties of the 3â
N-graphene-Fe system. For NO and CO oxidation reactions, the coadsorption configurations of NO/O2 and CO/O2 molecules on a reactive substrate as the initial state are comparably analyzed. The NO oxidation reactions through the Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms have relatively smaller energy barriers than those of the CO oxidation processes. In comparison, the preadsorbed 2NO reacting with 2CO molecules (2NO+2COâ2CO2 +N2 ) through ER reactions (<0.4â
eV) are energetically more favorable processes. These results can provide beneficial references for theoretical studies on NO and CO oxidation and designing graphene-based catalyst for toxic gas removal.
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
Chemphyschem
Asunto de la revista:
BIOFISICA
/
QUIMICA
Año:
2019
Tipo del documento:
Article
País de afiliación:
China