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Issue 29, 2020
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Computational mechanistic investigation of the Fe + CO2 → FeO + CO reaction

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Abstract

We report a computational study of the mechanism and determination of the rate constants of the Fe + CO2 → 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.

Graphical abstract: Computational mechanistic investigation of the Fe + CO2 → FeO + CO reaction

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Supplementary files

Article information


Submitted
28 Jan 2020
Accepted
05 Jun 2020
First published
01 Jul 2020

Phys. Chem. Chem. Phys., 2020,22, 16943-16948
Article type
Paper

Computational mechanistic investigation of the Fe + CO2 → FeO + CO reaction

E. Dias Vicentini, A. P. de Lima Batista and A. G. Sampaio de Oliveira-Filho, Phys. Chem. Chem. Phys., 2020, 22, 16943
DOI: 10.1039/D0CP00479K

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