Table 1 Calculated molecular adsorption energies and activation energy barriers.

DFT calculation results for the molecular adsorption of CO, O2, and O on the surface of each theoretically designed model and their apparent activation energy barriers.

Eads(CO), eVEads(O2), eVEads(O), eVEa, eV/mol
Interfacial Pt-NiO1−x−1.30—−0.88+0.37
NiO/Pt3NiUnboundUnbound—+1.08
Pt(111)−1.41−0.31−0.53+0.86