Periodic density functional study of Co3O4 surfaces

► Spin polarised density functional theory within the GGA + U approach has been used to study surface slabs of cobalt oxide Co3O4. ► At any given condition of temperature and oxygen partial pressure, the various (1 1 0) and (1 1 1) terminations of Co3O4 are always less stable than the most stable (1 0 0) terminations. ► Cobalt atoms at the surface of the Co3O4(1 0 0) slabs exhibit a redistribution of the density of states compared with those in the bulk, increasing the population at the Fermi level and changing the insulator characteristic of the bulk to give a semimetallic characteristic to the (1 0 0) slabs.