Modeling the shape and stability of supported Co nanoparticles under Fischer–Tropsch conditions <i>via</i> DFT calculations and Monte Carlo simulations: insights into CO-driven surface reconstruction
In this work, we have expanded our recently published combined density functional theory (DFT) – Monte Carlo (MC) approach to model supported Co nanoparticles (NPs) to include the effects of Co–CO interactions.
Authors
- Felix Studt (ORCID: https://orcid.org/0000-0001-6841-4232)
- Enrico Sireci
- Dmitry Sharapa (ORCID: https://orcid.org/0000-0001-9510-9081)
- Tilman D. Grüger
- Philipp N. Pleßow (ORCID: https://orcid.org/0000-0001-9913-4049)
Institutions
- Karlsruhe Institute of Technology (DE)
Publication Details
- Journal
- Catalysis Science & Technology
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5cy00921a
- Citations
- 2
- Primary Topic
- Catalytic Processes in Materials Science
- Type
- article
- Field-Weighted Citation Impact
- 1.04
Funders
- Deutsche Forschungsgemeinschaft