Structure and Reactivity of CoFe2O4(001) Surfaces in Contact with a Thin Water Film

CoFe2O4 is a promising catalytic material for many chemical reactions. We used ab initio molecular dynamic simulations to study the structure and reactivity of A- B-terminations low-index CoFe2O4(001) surfaces water adsorption at room temperature. Upon adsorption, partly dissociates on both termination with higher dissociation degree A-termination (30% versus 19%). The 2-fold coordinated Fe3+(tet) in tetrahedral voids 5-fold Fe3+(oct) octahedral are main active sites B-termination, respectively. Molecular water, hydroxydes, surface OH resulting from proton transfer oxygens present surfaces. Both water-free terminations undergo reconstruction. outermost B-termination move towards nearby unoccupied voids. In presence thin film 32 molecules, reconstructions partially completely lifted