Fig. 4: DFT calculations for photocatalytic NOCM.
a Free-energy diagrams for C2H6 production on Pd1/TiO2 with hole energy (Uh) of 0 eV and 2.85 eV. b Atomic configurations for the corresponding steps in the simulation.
Fig. 4: DFT calculations for photocatalytic NOCM. | Nature Communications
