Fig. 6: DFT calculations of CH₃CH₂OH dehydrogenation.

a Potential diagram from DFT calculations of CH₃CH₂OH dehydrogenation over Ni_SA/MTAC(004) (orange), Ni_NC/MTAC(004) (blue), and Ni_SA-NC/MTAC(004) (red). b corresponding geometries over Ni_SA-NC/MTAC(004). Numbers in parentheses indicate the activation barriers for elementary steps in eV.