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- W2949553627 abstract "We theoretically investigated the relationship between the activity of the supported Pt catalyst and the oxide support type. The activation energies (Ea) of the propylene (C3H6) oxidation reaction with Pt catalysts using different oxide supports were estimated by an Arrhenius plot. The minimum and maximum Ea values were 99 kJ/mol for Pt/TiO2 and 121 kJ/mol for Pt/La2O3, respectively. The chemical potentials of the oxide support (μMOx) were estimated by the density functional theory (DFT) calculations. The calculation results showed that the μMOx values varied depending on the thickness of the oxide support, but they were not strongly dependent on the crystal structure of the oxide. It was found that Ea can be expressed by the quadratic equation of μMOx, and Ea assumes the minimum value when μMOx is close to the chemical potential of the O2 molecule (approx. −6 eV). We succeeded in expressing Ea as a quadratic expression of μMOx by theoretical consideration using the Brønsted–Evans–Polanyi (BEP) principle and the hard–soft-acid-base (HSAB) concept, i.e., the Ea value for the C3H6 oxidation reaction depends on the binding energy of the catalyst and oxygen. It was also determined that the μMOx value is one of the descriptors affecting the activity of the supported Pt catalyst." @default.
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- W2949553627 date "2019-06-20" @default.
- W2949553627 modified "2023-09-23" @default.
- W2949553627 title "Theoretical Analysis of Activation Energy of Hydrocarbon Oxidation Reaction Using Supported Pt Catalyst" @default.
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- W2949553627 doi "https://doi.org/10.1252/jcej.18we315" @default.
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