Fig. 4: Reconstruction of an In2O3(111) unit cell bearing a metallic nickel layer.
From: Nanostructure of nickel-promoted indium oxide catalysts drives selectivity in CO2 hydrogenation
The sketches show the restructuring of the interface between a nickel layer and the underlying In2O3. The pristine oxide surface is covered with a commensurate nickel layer, in this case containing 25 atoms. This structure is relaxed following a standard energy minimization algorithm. Given the corrugation of the In2O3 surface and the Ni-O and Ni–Ni relative binding energies, some oxygen atoms are stripped from the oxide (colored purple) and isolated hexagonally arranged Ni-patches are formed upon the relaxation. The dashed lines in the models indicate the border of the unit cell of In2O3 along with the (111) termination. The relaxation process is shown in Supplementary Movie 1.
