Fig. 5: DFT calculations.
From: Regulating Au coverage for the direct oxidation of methane to methanol
a Structural model of four PdxAuy NS. b The total reaction pathway of the CH4 oxidation to CH3OH involves the in-situ generation of H2O2. The relationship of the coverage of Au atoms dotted Pd surface to c the energy barrier of H2O2 decomposition, d apparent reaction energy barrier, and e reaction rate indicator χ. f The dependence behavior between reaction rate indicator χ and M-O bond strength.
