Zirconia (1 1 0) surface adsorption behavior – A density functional theory study

Abstract

In order to determine the adsorption mechanism of molecules on zirconia and factors affecting it, the adsorption of a wide range of small molecules (He, H2, O2, N2, CO, NH3, H2O, H2CO), alkanes (CH4, C2H6, C3H8), and amino acids (glycine, alanine, proline, hydroxyproline, aspartic acid) were studied on the cubic ZrO2(1 1 0) surface by density functional theory method, along with the dispersion correction (DFT-D3). It was found that zirconium d orbitals, nonbonding electron pairs of the adsorbed atoms, and surface oxygen atoms play an important role in the adsorption mechanism. In addition, it was found that in the physical adsorption process, the interaction of atoms with the surface can be approximated by functional form of the 6-12 Lennard-Jones potential. Parameters and functional form of interaction potential help us establish a validated force field using high-level quantum mechanical calculations.