Methane Oxidation over PdO(101) Revealed by First-Principles Kinetic Modeling

Journal of the American Chemical Society
Maxime Van den Bossche, Henrik Grönbeck

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.

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Citations

Oct 29, 2018·Journal of Computational Chemistry·Keisuke Takahashi, Itsuki Miyazato
Sep 14, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Sara BlombergEdvin Lundgren
Nov 9, 2019·Physical Chemistry Chemical Physics : PCCP·Hassan Aljama, Frank Abild-Pedersen
May 22, 2021·Journal of Computational Chemistry·Sora IshiokaKeisuke Takahashi
Jan 16, 2020·The Journal of Physical Chemistry Letters·Itsuki MiyazatoKeisuke Takahashi
Dec 31, 2020·The Journal of Physical Chemistry Letters·Lauren TakahashiKeisuke Takahashi
Jan 9, 2021·The Journal of Physical Chemistry Letters·Itsuki MiyazatoKeisuke Takahashi

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