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Evidence for the Active Phase of Heterogeneous Catalysts through In Situ Reaction Product Imaging and Multiscale Modeling
- Matera, S. (author)
-
- Blomberg, Sara (author)
- Lund University,Lunds universitet,Synkrotronljusfysik,Fysiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Synchrotron Radiation Research,Department of Physics,Departments at LTH,Faculty of Engineering, LTH
- Hoffmann, M. J. (author)
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- Reuter, K. (author)
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- (creator_code:org_t)
- 2015-06-25
- 2015
- English.
- In: ACS Catalysis. - : American Chemical Society (ACS). - 2155-5435. ; 5:8, s. 4514-4518
- Journal article (peer-reviewed)
Abstract
Subject headings
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- We use multiscale modeling to analyze laser-induced fluorescence (LIP) measurements of the CO oxidation reaction over Pd(100) at near-ambient reaction conditions. Integrating density functional theory-based kinetic Monte Carlo simulations of the active catalyst into fluid-dynamical simulations of the mass transport inside the reactor chamber, we calculate the reaction product concentration directly above the catalyst surface. Comparing corresponding data calculated for different surface models against the measured LIP signals, we can discriminate the one that predominantly actuates the experimentally measured catalytic activity. For the probed CO oxidation reaction conditions, the experimental activity is due to pristine Pd(100) possibly coexisting with other (oxidic) domains on the surface.
Subject headings
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Keyword
- multiscale modeling
- laser-induced fluorescence
- oxidation reaction over
- Pd(100)
- catalytic activity
- in-situ spectroscopy
- density-functional
- theory
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- ref (subject category)
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- Matera, S.
- Blomberg, Sara
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- Lundgren, Edvin
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