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First-Principles Atomistic Thermodynamics for Oxidation Catalysis: Surface Phase Diagrams and Catalytically Interesting Regions
Open accessAbstract
Present knowledge of the function of materials is largely based on studies (experimental and theoretical) that are performed at low temperatures and ultralow pressures. However, the majority of everyday applications, like, e.g., catalysis, operate at atmospheric pressures and temperatures at or higher than 300 K. Here we employ ab initio, atomistic thermodynamics to construct a phase diagram of surface structures in the (T,p) space from ultrahigh vacuum to technically relevant pressures and temperatures. We emphasize the value of such phase diagrams as well as the importance of the reaction kinetics that may be crucial, e.g., close to phase boundaries.
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Citations
Cited by
Matera, S., Maestri, M., Cuoci, A., & Reuter, K. (2014) · ACS Catalysis · doi:10.1021/cs501154e · Cited by 92
Self-citationAb Initio Thermodynamic Model for Magnesium Carbonates and Hydrates
Chaka, A. M., & Felmy, A. R. (2014) · The Journal of Physical Chemistry A · doi:10.1021/jp500271n · Cited by 79
Non-equilibrium restructurings in catalysis: A chemical space odyssey
Zhang, Z., & Zhou, X. (2025) · MRS Communications · doi:10.1557/s43579-025-00902-x · Cited by 5
Metadata
- Authors
- Reuter, K., & Scheffler, M.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2003-01-30
- Volume
- 90
- Issue
- 4
- Pages
- 046103-046103
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2072959941
- Cited by
- 464
- References
- 0
- FWCI
- 11.02
- Type
- journal article
- Language
- en
- Open access
- green
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- CoChat. (2026). Citation check: First-Principles Atomistic Thermodynamics for Oxidation Catalysis: Surface Phase Diagrams and Catalytically Interesting Regions. https://app.cochat.ai/papers/10.1103/physrevlett.90.046103
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- Reuter, K., & Scheffler, M. (2003). First-Principles Atomistic Thermodynamics for Oxidation Catalysis: Surface Phase Diagrams and Catalytically Interesting Regions. Physical Review Letters. https://doi.org/10.1103/physrevlett.90.046103
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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