Distinct activity of the oxyl FeIII-O group in the methane dissociation by activated iron hydroxide: DFT predictions

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Abstract

The abstraction of hydrogen from methane on the terminal iron-oxo group in the ferryl FeIV=O and oxyl FeIII-O states, the hydrogen peroxide group Fe-OOH and the peroxo group Fe-OO-Fe created in iron hydroxide was modeled by means of the density functional theory. The active groups were built using the Fe4O4(OH)4 starting complex having one hydrogen removed imitating the effect of the external oxidizer. Among considered groups the oxyl group is predicted to have the highest reactivity. A clear distinction in reactivity between the FeIII-O and FeIV=O quasi-degenerate states has been attributed to the sign of terminal oxygen spin polarization.

Original languageEnglish
Pages (from-to)94-100
Number of pages7
JournalChemical Physics Letters
Volume640
DOIs
Publication statusPublished - 1 Nov 2015
Externally publishedYes

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