The Active Phase of Palladium during Methane Oxidation
Journal article, 2012

The active phase of Pd during methane oxidation is a long- standing puzzle, which, if solved, could provide routes for design of improved catalysts. Here, density functional theory and in situ surface X-ray diffraction are used to identify and characterize atomic sites yielding high methane conversion. Calculations are performed for methane dissociation over a range of Pd and PdOx surfaces and reveal facile dissociation on either under-coordinated Pd sites in PdO(101) or metallic surfaces. The experiments show unambiguously that high methane conversion requires sufficiently thick PdO(101) films or metallic Pd, in full agreement with the calculations. The established link between high activity and atomic structure enables rational design of improved catalysts.


Anders Hellman

Chalmers, Applied Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

Andrea Resta

Natalia Mihaela Martin

Johan Gustafson

Adriana Trinchero

Competence Centre for Catalysis (KCK)

Chalmers, Applied Physics, Chemical Physics

Per-Anders Carlsson

Competence Centre for Catalysis (KCK)

Olivier Balmes

Roberto Felici

Richard van Rijn

Joost Frenken

Jesper Andersen

Edvin Lundgren

Henrik Grönbeck

Chalmers, Applied Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

Journal of Physical Chemistry Letters

1948-7185 (eISSN)

Vol. 3 6 678-682

Driving Forces

Sustainable development

Areas of Advance

Nanoscience and Nanotechnology



Materials Science

Subject Categories

Chemical Process Engineering

Condensed Matter Physics


Basic sciences


C3SE (Chalmers Centre for Computational Science and Engineering)



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