Fig. 4: DFT calculation of the ODHP reaction pathway on the B2O3/Ni(111) model surfaces. | Nature Communications

Fig. 4: DFT calculation of the ODHP reaction pathway on the B2O3/Ni(111) model surfaces.

From: Subsurface nickel boosts the low-temperature performance of a boron oxide overlayer in propane oxidative dehydrogenation

Fig. 4

The activation of the active site is shown from state A to state C. States C to H (H') illustrate the catalytic cycles of the ODHP reactions. The light blue, red, pink, gray and white atoms represent the Ni, O, B, C, and H atoms of the system. The Gibbs free-energy change of each step is presented in the figure of the reaction profile.

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