Computational mechanistic investigation of the Fe + CO2→ FeO + CO reaction.
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DOI: 10.1039/d0cp00479k
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.… read more here.
Keywords: cm3 molecule; computational mechanistic; co2 feo; rate ... See more keywords