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Oriented External Electric Fields Regurating the Reaction Mechanism of CH₄ Oxidation Catalyzed by Fe(IV)-Oxo-Corrolazine: Insight from Density Functional Calculations.

ABSTRACT: Methane is the simplest alkane and can be used as an alternative energy source for oil and coal, but the greenhouse effect caused by its leakage into the air is not negligible, and its conversion into liquid methanol not only facilitates transportation, but also contributes to carbon neutrality. In order to find an efficient method for converting methane to methanol, CH₄ oxidation catalyzed by Fe(IV)-Oxo-corrolazine (Fe(IV)-Oxo-Cz) and its reaction mechanism regulation by oriented external electric fields (OEEFs) are systematically studied by density functional calculations. The calculations show that Fe(IV)-Oxo-Cz can abstract one H atom from CH₄ to form the intermediate with OH group connecting on the corrolazine ring, with the energy barrier of 25.44 kcal mol^-

SUBMITTER: Wu J

PROVIDER: S-EPMC9277104 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature

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Oriented External Electric Fields Regurating the Reaction Mechanism of CH₄ Oxidation Catalyzed by Fe(IV)-Oxo-Corrolazine: Insight from Density Functional Calculations.

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Oriented External Electric Fields Regurating the Reaction Mechanism of CH4 Oxidation Catalyzed by Fe(IV)-Oxo-Corrolazine: Insight from Density Functional Calculations.

OmicsDI is part of the ELIXIR infrastructure

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Oriented External Electric Fields Regurating the Reaction Mechanism of CH₄ Oxidation Catalyzed by Fe(IV)-Oxo-Corrolazine: Insight from Density Functional Calculations.