Fig. 5: IR spectra comparison between theoretical and experimental ones.
From: Facet effect of hematite on the hydrolysis of phthalate esters under ambient humidity conditions
a The theoretical IR spectra of trans-/cis-dimethyl phthalate (DMP) on the three facets by VASP calculation. b The theoretical IR spectra of trans-/cis-DMP before and after complexing with Fe(OH)3 or Fe2O(OH4) cluster, by Gaussian calculation. The insets are the optimized molecular geometries. c The experimental IR spectra of DMP before and after adsorption onto hematite nanoplate (HNP), hematite nano-rhombohedra (HNR), and hematite nano-cube (HNC), using ex situ KBr wafer method. d The in situ DRIFTS of DMP adsorbing onto HNP, HNR and HNC under RH 76% as a function of time (0–490 min). The orange shading represents the νC=O after coordinating with exposed Fe sites. Source data are provided as a Source Data file.
