Evidence for the Active Phase of Heterogeneous Catalysts through In Situ Reaction Product Imaging and Multiscale Modeling
(2015) In ACS Catalysis 5(8). p.4514-4518- Abstract
- 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... (More)
- 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. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/7975508
- author
- Matera, S. ; Blomberg, Sara LU ; Hoffmann, M. J. ; Zetterberg, Johan LU ; Gustafson, Johan LU ; Lundgren, Edvin LU and Reuter, K.
- organization
- publishing date
- 2015
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- multiscale modeling, laser-induced fluorescence, oxidation reaction over, Pd(100), catalytic activity, in-situ spectroscopy, density-functional, theory
- in
- ACS Catalysis
- volume
- 5
- issue
- 8
- pages
- 4514 - 4518
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- wos:000359395100004
- scopus:84938723310
- ISSN
- 2155-5435
- DOI
- 10.1021/acscatal.5b00858
- language
- English
- LU publication?
- yes
- id
- 6482fa86-ab06-414b-bbce-6e47b92bcea3 (old id 7975508)
- date added to LUP
- 2016-04-01 13:15:52
- date last changed
- 2022-04-14 00:08:32
@article{6482fa86-ab06-414b-bbce-6e47b92bcea3, abstract = {{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.}}, author = {{Matera, S. and Blomberg, Sara and Hoffmann, M. J. and Zetterberg, Johan and Gustafson, Johan and Lundgren, Edvin and Reuter, K.}}, issn = {{2155-5435}}, keywords = {{multiscale modeling; laser-induced fluorescence; oxidation reaction over; Pd(100); catalytic activity; in-situ spectroscopy; density-functional; theory}}, language = {{eng}}, number = {{8}}, pages = {{4514--4518}}, publisher = {{The American Chemical Society (ACS)}}, series = {{ACS Catalysis}}, title = {{Evidence for the Active Phase of Heterogeneous Catalysts through In Situ Reaction Product Imaging and Multiscale Modeling}}, url = {{http://dx.doi.org/10.1021/acscatal.5b00858}}, doi = {{10.1021/acscatal.5b00858}}, volume = {{5}}, year = {{2015}}, }