Mechanism of Reaction of H2 on the (011) In2O3 Surface with a Preadsorbed Oxygen Molecule

Using the climbing image nudged elastic band (CI-NEB) method, we have calculated activation energies of reaction of H-2 with an oxygen molecule preadsorbed on the (011) In2O3 surface, resulting in the formation of a water molecule or hydroxyl group. In the latter process, one hydroxyl results from bonding of OH to a surface metal atom, and another, from bonding of hydrogen to lattice oxygen. Calculations show that the activation energies of these reactions differ little, 0.99 and 0.98 eV, respectively, but the thermodynamically favorable process is hydroxylation of the surface.