Hydroxylation-induced surface stability of AnO2 (An = U, Np, Pu) from first-principles

► Surface energies of AnO2 (An = U, Np, Pu) follow the trend (111) < (110) < (100). ► For all AnO2 dissociated water is adsorbed preferentially on the (100) surface. ► Water adsorption changes the relative surface stability to (100) < (110) < (111). ► Water adsorption probably influences the morphology of the AnO2 crystallites.