# Towards a first-principles chemical engineering: Transport limitations and bistability in in situ CO oxidation at RuO2(110)

Source: [Towards a first-principles chemical engineering: Transport limitations and bistability in in situ CO oxidation at RuO2(110)](<https://www.sota2.com/research/paper/68fa29621e209131ce833aef>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-24T12:52:12.856Z

Authors: Sebastian Matera, Karsten Reuter

Published: 2010-06-02T10:22:30.000Z

## Abstract

We present a first-principles based multiscale modeling approach to heterogeneous catalysis that integrates first-principles kinetic Monte Carlo simulations of the surface reaction chemistry into a fluid dynamical treatment of the macro-scale flow structures in the reactor. The approach is applied to a stagnation flow field in front of a single-crystal model catalyst, using the CO oxidation at RuO2(110) as representative example. Our simulations show how heat and mass transfer effects can readily mask the intrinsic reactivity at gas-phase conditions typical for modern in situ experiments. For a range of gas-phase conditions we furthermore obtain multiple steady-states that arise solely from the coupling of gas-phase transport and surface kinetics. This additional complexity needs to be accounted for when aiming to use dedicated in situ experiments to establish an atomic-scale understanding of the function of heterogeneous catalysts at technologically relevant gas-phase conditions.

## Recorded benchmark results

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## Original sources and implementation

[Original paper](<https://arxiv.org/abs/1006.0343>)

[PDF](<https://arxiv.org/pdf/1006.0343.pdf>)