What is the nature of glycerol adsorption on the K₂O (110) surface, and how does it impact the surface?

Label:chem

Topic
A study investigates glycerol adsorption on the K₂O (110) surface using Density Functional Theory (DFT). Glycerol can adsorb in different orientations, leading to various interactions with the surface atoms.
Answer
Glycerol exhibits favorable high adsorption energies on the K₂O (110) surface in all studied orientations, including parallel (ParA, ParB) and vertical (Vert) configurations. This adsorption leads to geometry alterations on the surface, with potassium atoms moving to bond with the oxygen atoms of glycerol. Electronic structure calculations show a band gap reduction, and charge transfer from the K₂O surface to the glycerol molecule is observed. In some cases, spontaneous dissociation of hydrogen atoms from glycerol also occurs.
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