First-principles quantum techniques based on density functional theory
(DFT) have made important contributions to the understanding of oxide
surfaces over the last four years. Important features of these calcul
ations include: the use of periodic boundary conditions, which avoid t
he edge effects associated with the cluster approach; plane-wave basis
sets, which make the calculation of ionic forces straightforward, so
that both static relaxation and dynamical simulation can be done; and
the approximate inclusion of electron correlation. II short introducti
on to DFT techniques is given, and recent work on the structure and en
ergetics of a variety of oxide surfaces is presented. It is shown how
the techniques can be used to study molecular and dissociative adsorpt
ion of molecules on oxide surfaces, with the emphasis on water and sim
ple organic molecules. The growing importance of dynamical first-princ
iples simulation in the study of surface chemical reactions is illustr
ated.