The Active Phase of Palladium during Methane Oxidation
Artikel i vetenskaplig tidskrift, 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.

Författare

Anders Hellman

Chalmers, Teknisk fysik, Kemisk fysik

Kompetenscentrum katalys (KCK)

Andrea Resta

Natalia Mihaela Martin

Johan Gustafson

Adriana Trinchero

Kompetenscentrum katalys (KCK)

Chalmers, Teknisk fysik, Kemisk fysik

Per-Anders Carlsson

Kompetenscentrum katalys (KCK)

Olivier Balmes

Roberto Felici

Richard van Rijn

Joost Frenken

Jesper Andersen

Edvin Lundgren

Henrik Grönbeck

Chalmers, Teknisk fysik, Kemisk fysik

Kompetenscentrum katalys (KCK)

Journal of Physical Chemistry Letters

1948-7185 (eISSN)

Vol. 3 6 678-682

Drivkrafter

Hållbar utveckling

Styrkeområden

Nanovetenskap och nanoteknik

Transport

Energi

Materialvetenskap

Ämneskategorier

Kemiska processer

Den kondenserade materiens fysik

Fundament

Grundläggande vetenskaper

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1021/jz300069s

Mer information

Skapat

2017-10-07