期刊
ACS CATALYSIS
卷 5, 期 8, 页码 4514-4518出版社
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.5b00858
关键词
multiscale modeling; laser-induced fluorescence; oxidation reaction over Pd(100); catalytic activity; in-situ spectroscopy; density-functional theory
资金
- German Research Council (DFG)
- Swedish Research Council (VR)
- Swedish Foundation for Strategic Research (SSF)
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.
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