Atomistic simulation of CeO2 surface hydroxylation: implications for glass polishing

Abstract 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.