Fig. 5: DFT calculations. | Nature Communications

Fig. 5: DFT calculations.

From: High-entropy intermetallics on ceria as efficient catalysts for the oxidative dehydrogenation of propane using CO2

Fig. 5

a Model structures of PtSn and the PtSn-based HEI for DFT calculations. b An example of the HEI slab model for CO2-ODP for the over dehydrogenation: C3H6 → C3H5+H at a Pt1-HEI site on (110) surface (HEI(001):B3). c Comparison of EA of the third C–H activation (overdehydrogenation of C3H6), −Ead (Ed) of C3H6, and ΔE (= EA + Ead) on the surface of PtSn, Pt–Co–In, and HEI (average). d EA of propane dehydrogenation and CO2 activation. For propane dehydrogenation, EA of the first C–H scission was shown. e Energy diagrams of propane dehydrogenation and CO2 reduction on the surface of PtSn, Pt–Co–In and HEI. f d-DOS of the surface transition metals on HEI(004):B and PtSn(110).

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