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- W1811985398 abstract "The catalytic oxidation of methane to carbon dioxide and water over PdO(101) is investigated with first-principles based microkinetic modeling. Extensive exploration of the reaction landscape allows for determination of preferred pathways at different reaction conditions. The predicted kinetic behavior is in good agreement with a range of experimental findings including reaction orders in methane, water, and oxygen as well as apparent activation energies. The results consolidate the role of the PdO(101) surface in the activity of PdO catalysts and offer starting points for computational design of materials with improved catalytic activity. Moreover, the study demonstrates the predictive power of first-principles based kinetic modeling for oxide surfaces when hybrid functionals are applied in conjugation with kinetic models that go beyond the mean-field approximation." @default.
- W1811985398 created "2016-06-24" @default.
- W1811985398 creator A5041128128 @default.
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- W1811985398 date "2015-09-10" @default.
- W1811985398 modified "2023-10-09" @default.
- W1811985398 title "Methane Oxidation over PdO(101) Revealed by First-Principles Kinetic Modeling" @default.
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- W1811985398 doi "https://doi.org/10.1021/jacs.5b06069" @default.
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