Atomistic simulation of CeO2 surface hydroxylation: implications for glass polishing

Atomistic simulation techniques have been used to investigate the dissociative adsorption of water on the (110), (111), and (100) low index surfaces of CeO2, as well as a so-called ‘‘trench’’ surface configuration. Several different coverages of water have been considered to better understand how the hydroxylation process progresses. Hydroxylation energies and surface energies of CeO2 calculated via atomistic simulations are compared to similar results for other fluorite oxides. Finally, the modification of CeO2 crystallite morphology in the presence of water is predicted from the changes in surface energy and the implications of these morphological changes for glass polishing are discussed.