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- W4377288907 endingPage "101422" @default.
- W4377288907 startingPage "101422" @default.
- W4377288907 abstract "The design of synthetic inorganic catalysts mimicking the first coordination spheres of enzymatic cofactors often results in lower yields and selectivity than their biological counterparts. In this study, we exploit Kohn-Sham density functional methods to compare the reaction profiles of four single iron-based catalysts for the direct oxidation of methane to methanol: two biomimetic models based on two enzymes (cytochrome P450 and taurine dioxygenase [TauD]) and two synthetic reticular frameworks (iron-BEA zeolite and tri-iron oxo-center-based metal-organic framework). Both the biomimetic and inorganic catalysts show almost zero selectivity toward methanol for methane conversions >1% at ambient temperature. This study highlights that iron’s first coordination shell can influence selectivity toward methanol but to a limited extent. In the absence of methanol protection strategies, high selectivity can be reached only by mimicking the reaction microenvironment of enzymes beyond the first coordination shell of iron." @default.
- W4377288907 created "2023-05-23" @default.
- W4377288907 creator A5004058924 @default.
- W4377288907 creator A5009146317 @default.
- W4377288907 creator A5019481513 @default.
- W4377288907 creator A5021905321 @default.
- W4377288907 date "2023-06-01" @default.
- W4377288907 modified "2023-09-26" @default.
- W4377288907 title "Comparing the reaction profiles of single iron catalytic sites in enzymes and in reticular frameworks for methane-to-methanol oxidation" @default.
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