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

TL;DR

This paper presents a multiscale modeling approach combining surface chemistry and macro-scale flow to analyze heat and mass transfer limitations in model catalyst studies, exemplified by CO oxidation on RuO2(110).

Contribution

It introduces a first-principles based multiscale model that captures heat and mass transfer effects in in situ catalyst experiments, highlighting previously overlooked factors.

Findings

Heat conduction suppression affects temperature profiles.

Product boundary layer influences reaction conditions.

Modeling reveals key transfer limitations in catalyst studies.

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.