High physisorption affinity of water molecules to the hydroxylated aluminum oxide (0Â 0Â 1) surface

► High affinity of α-Al2O3 (0 0 1) surface to water was confirmed by GCMC simulation. ► Bilayer hexagonal structure was formed by adsorption on the Al2O3 (0 0 1) surface. ► Much higher interaction of water with the α-Al2O3 surface than with Cr2O3.