Fig. 4: DFT calculations. | Nature Communications

Fig. 4: DFT calculations.

From: Pd nanocatalysts engineering for direct oxidation methane-to-methanol with 99.7% selectivity

Fig. 4: DFT calculations.The alternative text for this image may have been generated using AI.

DFT calculations on the Pd {100} and Pd {111} facets. a Reaction barrier diagram for the dissociation of H2O2 to *OH. b Reaction potential energy diagram of DOMM process. c DOS patterns. d ICOHP of *CH3 and *OH adsorbed on both facets. e Reaction rate indicator χ’ of on both facets. Thermodynamic and kinetic data on the Pd {111} facet were taken from our previously published work11,48.

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