Surface interactions between Y2O3 nanocrystals and organic molecules-an experimental and quantum-chemical study

In the quantum chemical calculations, the B3LYP hybrid density functional ab initio method was used to study the chemisorption of formic acid, DEG and TMOS at the surface of Y12O18 clusters. From a comparison of calculated and experimental vibrational spectra, the binding mode for formic acid on Y2O3 was inferred to be of bridge or bidentate type. The XPS and FT-IR experiments showed that DEG is chemisorbed on the particle surface. The experimental IR spectra of DEG chemisorbed on Y2O3 were consistent with an adsorption mode where the hydroxyl groups are deprotonated according to the quantum-chemical computations. The adsorption energy is of the order of 370 kJ mol−1 for formic acid, 550 kJ mol−1 for DEG, and 60 kJ mol−1 for TMOS, according to the quantum chemical calculations.