Fig. 3: Theoretical analysis on the enhanced oxygen atom transfer capacity of PA-≡FeIV = O. | Nature Communications

Fig. 3: Theoretical analysis on the enhanced oxygen atom transfer capacity of PA-≡FeIV = O.

From: Planar asymmetric surface FeIV = O synthesis with pyrite and chlorite for efficient oxygen atom transfer reactions

Fig. 3

a Comparison of electron spin density between PA-≡FeIV = O and PS-≡FeIV = O. b Electron localization function (ELF) analysis of PA-≡FeIV = O and PS-≡FeIV = O. The blue ball refers to Fe atom, the yellow ball refers to S atom, the green ball refers to Cl atom and the red ball refers to the O atom. c Differences of oxygen atom transfer energy barrier in the two steps between PA-≡FeIV = O and PS-≡FeIV = O. d Density of states analysis on PS-≡FeIV = O. e Density of states analysis on PA-≡FeIV = O.

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