Propane Dehydrogenation Catalyzed by Pt Clusters (Pt<sub>2</sub>–Pt<sub>6</sub>) in Gas Phase and Supported on g-C<sub>3</sub>N<sub>4</sub> and γ-Al<sub>2</sub>O<sub>3</sub>: A Theoretical Study
Density functional theory (DFT) investigations and microkinetic analyses were conducted to explore the propane dehydrogenation (PDH) process catalyzed by small platinum clusters (Pt<sub>2</sub>-Pt<sub>6</sub>). γ-Al<sub>2</sub>O<sub>3</sub> and graphitic carbon nitride (g-C<sub>3</sub>N<sub>4</sub>) were considered as support materials to evaluate their influence on the catalytic performance. Among the studied clusters, Pt<sub>5</sub> demonstrated superior PDH activity, selectivity, and stability. Notably, the presence of supports significantly enhanced the selectivity of the reaction, with the Pt<sub>5</sub>/g-C<sub>3</sub>N<sub>4</sub> system exhibiting the most favorable performance.
Authors
- Gerard Bru (ORCID: https://orcid.org/0000-0001-7514-4576)
- Jorge J. Carbó (ORCID: https://orcid.org/0000-0002-3945-6721)
- Cyril Godard (ORCID: https://orcid.org/0000-0001-5762-4904)
- Josep M. Ricart (ORCID: https://orcid.org/0000-0002-2610-5535)
- Jie Pan (ORCID: https://orcid.org/0000-0001-9051-9014)
Institutions
- Universitat Rovira i Virgili (ES)
Publication Details
- Journal
- ACS Omega
- Published
- 2025-09-25
- DOI
- https://doi.org/10.1021/acsomega.5c07626
- Primary Topic
- Catalysis and Oxidation Reactions
- Type
- article
- Field-Weighted Citation Impact
- 0.00