Abstract
Several experimental studies have been reported for the conversion of glycerol on transition metal surfaces; however, only few studies have addressed the role of surface defects in the glycerol–substrate interactions. Here, we report ab initio calculations based on density functional theory within the D3 van der Waals (vdW) correction to investigate the adsorption properties of glycerol on flat and defected Pt(111) substrates, namely, (i) flat surface, (ii) dispersed adatoms, (iii) linear-type defect, (iv) island-type defect, and (v) vacancy-type defect. In the lowest and higher energy configurations, glycerol binds to the flat and defected Pt(111) substrates via one or two hydroxyl groups, in which the anionic O atom binds to cationic Pt site with the O–H bond nearly parallel to the Pt–Pt bonds in several cases, which indicates a contribution of the HO–Pt interaction to the adsorption energy. The PBE adsorption energy is stronger on the low-coordinated sites of single Pt adatoms and six-adatom triangular...
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