Methane Oxidation over PdO(101) Revealed by First-Principles Kinetic Modeling
Journal article, 2015

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.


Maxime van den Bossche

Chalmers, Applied Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

Henrik Grönbeck

Chalmers, Applied Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

Journal of the American Chemical Society

0002-7863 (ISSN) 1520-5126 (eISSN)

Vol. 137 37 12035-12044

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)



Materials Science

Subject Categories

Chemical Process Engineering


Basic sciences


C3SE (Chalmers Centre for Computational Science and Engineering)



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