Figure 1
From: Defluorination and adsorption of tetrafluoroethylene (TFE) on TiO2(110) and Cr2O3(0001)
TFE on TiO2(110) and Cr2O3(0001) in 3 different configurations, viz., reference structure (0), molecular adsorption (1), and defluorinated adsorption (2) on the corresponding surfaces. Upper panel corresponds to the relative energies of optimized adsorbates on frozen surfaces. Lower panel corresponds to the relative energies with surface relaxation. (Note stronger TFE adsorption on Cr2O3(0001) than on TiO2(110), having retained energy trend after implementing van der Waals (vdW) correction).
