Fig. 3: Structural array and Bader charge analysis.
From: Facet effect of hematite on the hydrolysis of phthalate esters under ambient humidity conditions
The slab models include (a) the {001} facet layer 1 termination of hematite nanoplate (HNP), b the {104} facet layer 1 termination of hematite nano-rhombohedra (HNR), and c the {012} facet layer 1 termination of hematite nano-cube (HNC). The neighboring Fe–Fe distance and the bidentate Fe–Fe site are labeled. The single Fe site density (Dsi) and the probability bidentate Fe–Fe site density (Dp-bi) were calculated according to Supplementary Note 2. The valence electrons (VEs) remaining on the exposed Fe atoms without/with surface hydroxylation are calculated based on Bader charge analysis.
