Abstract
AbstractDeducing from the fact that RMO catalysis typically involves reversible valence states transformation of active sites, we report one new model that uses RMO work function and its oscillation as descriptors to depict the activity property. Our experiments and DFT simulations of CO oxidation model reaction lead to an inverted volcano correlation between the two descriptors and the activity energy barrier, which shows good consistence with this new model and thus validates its effectiveness. The findings of work function and the oscillation as governing structural parameters provide a plausible theory to understand RMO catalysis and guide the catalyst research.
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