Showing the connections between low index crystal planes and powder activity at the reactor scale bridges the gap between surface science and other catalysis studies. This was accomplished in relatively recent study that used state of the art DFT to KMC to CFD coupling to simulate the catalytic oxidation of CO over RuO2.[1,2] The possible contributions of two active surfaces were included in the reactor scale simulations: RuO2(111) and RuO2(110). The activities of the 2 surfaces were propagated to the reactor scale kinetic modeling, enabling comparison to experimental macroscopic data collected over powders (in centimeter scale lab reactors). Lateral interactions were found to be important, and the 111 surface showed better agreement with the pressure and temperature dependences observed.

Connecting low index planes activity to powders: DFT to KMC to CFD for CO oxidation over RuO2

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.