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The Active Phase of Palladium during Methane Oxidation

Hellman, A.; Resta, A.; Martin, Natalia LU ; Gustafson, Johan LU ; Trinchero, A.; Carlsson, P. -A.; Balmes, O.; Felici, R.; van Rijn, R. and Frenken, J. W. M., et al. (2012) In The Journal of Physical Chemistry Letters 3(6). p.678-682
Abstract
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... (More)
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. (Less)
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Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Letters
volume
3
issue
6
pages
678 - 682
publisher
The American Chemical Society
external identifiers
  • wos:000301629000001
  • scopus:84858667518
ISSN
1948-7185
DOI
10.1021/jz300069s
language
English
LU publication?
yes
id
8f62100c-115b-456c-987c-e81ac6275844 (old id 2515510)
date added to LUP
2012-05-09 14:37:13
date last changed
2017-11-19 03:48:40
@article{8f62100c-115b-456c-987c-e81ac6275844,
  abstract     = {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.},
  author       = {Hellman, A. and Resta, A. and Martin, Natalia and Gustafson, Johan and Trinchero, A. and Carlsson, P. -A. and Balmes, O. and Felici, R. and van Rijn, R. and Frenken, J. W. M. and Andersen, Jesper N and Lundgren, Edvin and Gronbeck, H.},
  issn         = {1948-7185},
  language     = {eng},
  number       = {6},
  pages        = {678--682},
  publisher    = {The American Chemical Society},
  series       = {The Journal of Physical Chemistry Letters},
  title        = {The Active Phase of Palladium during Methane Oxidation},
  url          = {http://dx.doi.org/10.1021/jz300069s},
  volume       = {3},
  year         = {2012},
}