First-Principles Approach to Heat and Mass Transfer Effects in Model Catalyst Studies

Details First-Principles Approach to Heat and Mass Transfer Effects in Model Catalyst Studies First-Principles Approach to Heat and Mass Transfer Effects in Model Catalyst Studies

2009-09-23

arxiv.org/abs/0909.4261v1

Physics

Condensed Matter

Materials Science

4 pages including 2 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html

Scientific paper

We assess heat and mass transfer limitations in in situ studies of model catalysts with a first-principles based multiscale modeling approach that integrates a detailed description of the surface reaction chemistry and the macro-scale flow structures. Using the CO oxidation at RuO2(110) as a prototypical example we demonstrate that factors like a suppressed heat conduction at the backside of the thin single-crystal, and the build-up of a product boundary layer above the flat-faced surface play a significant role.

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