Computational mechanistic investigation of the Fe + CO2â FeO + CO reaction.
Phys Chem Chem Phys
; 22(29): 16943-16948, 2020 Aug 07.
Article
em En
| MEDLINE
| ID: mdl-32672262
We report a computational study of the mechanism and determination of the rate constants of the Fe + CO2â FeO + CO reaction, in the 1000-3000 K temperature range, at the CCSD(T)/CBS//B3LYP/def2-TZVP level of theory. The overall rate constant was obtained by a Kinetic Monte Carlo simulation. The calculated rate constant, at 2000 K, is 9.72 × 10-13 cm3 molecule-1 s-1, in agreement with experimental measurements: 2.97 × 10-13 cm3 molecule-1 s-1 [A. Giesen et al., Phys. Chem. Chem. Phys., 2002, 4, 3665] and 1.13 × 10-13 cm3 molecule-1 s-1 [V. N. Smirnov, Kinet. Catal., 2008, 49, 607]. Our study shows that this reaction follows a complex mechanism, with multiple reaction paths contributing to the overall rate, and that CCSD(T) accurately describes this transition metal reaction.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2020
Tipo de documento:
Article
País de afiliação:
Brasil
País de publicação:
Reino Unido