DFT study of the adsorption of Ni on Anatase (0Â 0Â 1) surface

► Ni was adsorbed at different coverage on Anatase (0 0 1) surface and different spin multiplicity states were assayed. ► At the lowest coverage Ni adsorbed on hole at the triplet and singlet multiplicity states. ► Spin was transferred to the surface in different ways, surface underwent deformations and turned out to be very reactive. ► At the monolayer, only the singlet multiplicity was found and there was neither distortion nor spin on the surface. ► The surface energy per Ni atom decreased with the increasing coverage to a saturation value.