The Role of Low-Coordinated Sites on the Adsorption of Glycerol on Defected Ptn/Pt(111) Substrates: A Density Functional Investigation within the D3 van der Waals Correction
作者： Rafael C Amaral , Polina Tereshchuk , Yohanna Seminovski , Juarez LF Da Silva , None
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摘要: Several experimental studies have been reported for the conversion of glycerol on transition metal surfaces; however, only few addressed role surface defects in glycerol–substrate interactions. Here, we report ab initio calculations based density functional theory within D3 van der Waals (vdW) correction to investigate adsorption properties flat and defected Pt(111) substrates, namely, (i) surface, (ii) dispersed adatoms, (iii) linear-type defect, (iv) island-type (v) vacancy-type defect. In lowest higher energy configurations, binds substrates via one or two hydroxyl groups, which anionic O atom cationic Pt site with O–H bond nearly parallel Pt–Pt bonds several cases, indicates a contribution HO–Pt interaction energy. The PBE is stronger low-coordinated sites single adatoms six-adatom triangular...
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