Scaling-Relation Kinetic Monte Carlo Simulations for CO Oxidation over Dilute Pt@Au Alloys
Artikel i vetenskaplig tidskrift, 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.


Noemi Bosio

Chalmers, Fysik, Kemisk fysik

Henrik Grönbeck

Chalmers, Fysik, Kemisk fysik

Journal of Physical Chemistry C

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

Vol. 128 21 8621-8627

The Competence Centre for Catalysis, KCK 2022-2026

Preem AB (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.

Adaptiv beräkningskatalys över tids- och längdskalor

Vetenskapsrådet (VR) (2020-05191), 2021-01-01 -- 2024-12-31.


Kemiska processer

Atom- och molekylfysik och optik



Mer information

Senast uppdaterat