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

Sebastian Matera; Karsten Reuter

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arXiv · 0909.4261

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

Sebastian Matera·Karsten Reuter

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Abstract

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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Sebastian Matera, Karsten Reuter. 2009-09-23. First-Principles Approach to Heat and Mass Transfer Effects in Model Catalyst Studies. https://arxiv.org/abs/0909.4261

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