Scaling-Relation Kinetic Monte Carlo Simulations for CO Oxidation over Dilute Pt@Au Alloys
Journal article, 2024

Catalytic low-temperature CO oxidation continues to be an important materials challenge. Technological catalysts are commonly based on Pd and Pt nanoparticles, which are CO poisoned at low temperatures, hindering O2 adsorption. Using first-principles-based kinetic Monte Carlo simulations, we explore dilute Pt@Au nanoalloys as a possibility to enhance the low-temperature activity by spatially separating CO and O2 adsorption. CO is on these systems absorbed on Pt sites, whereas O2 reacts molecularly from Au sites to form OCOO, which decomposes to CO2 and O. The dilute Pt@Au systems are found to have a higher activity than pure Au systems in a temperature range not accessible to Pt-only catalysts. The results show that dilute Pt@Au alloys in combination with Pt-only catalysts have the potential for CO oxidation in a wide temperature range.

Author

Noemi Bosio

Chalmers, Physics, Chemical Physics

Henrik Grönbeck

Chalmers, Physics, Chemical Physics

Journal of Physical Chemistry C

1932-7447 (ISSN) 1932-7455 (eISSN)

Vol. 128 21 8621-8627

KCK - Kompetenscentrum Katalys 2022-2026

Preem (KCK2022-2026), 2022-01-01 -- 2026-12-31.

Umicore Denmark ApS (KCK2022-2026), 2022-01-01 -- 2026-12-31.

Volvo Group (PO:2435702-000), 2022-01-01 -- 2026-12-31.

Scania CV AB (Dnr:2021-036543Pnr:52689-1), 2022-01-01 -- 2026-12-31.

Johnson Matthey (2500123383), 2022-01-01 -- 2026-12-31.

Adaptive multiscale modeling in heterogeneous catalysis

Swedish Research Council (VR) (2020-05191), 2021-01-01 -- 2024-12-31.

Subject Categories

Chemical Process Engineering

Atom and Molecular Physics and Optics

DOI

10.1021/acs.jpcc.4c01263

More information

Latest update

7/3/2024 8