Propane Dehydrogenation Catalyzed by Pt Clusters (Pt2-Pt6) in Gas Phase and Supported on g-C3N4 and γ-Al2O3: A Theoretical Study

Identifier:  imarina:9466757

Handle: https://hdl.handle.net/20.500.11797/imarina9466757

Authors:  Pan, Jie; Bru, Gerard; Carbo, Jorge J; Godard, Cyril; Ricart, Josep M

Abstract:
Density functional theory (DFT) investigations and microkinetic analyses were conducted to explore the propane dehydrogenation (PDH) process catalyzed by small platinum clusters (Pt2-Pt6). gamma-Al2O3 and graphitic carbon nitride (g-C3N4) were considered as support materials to evaluate their influence on the catalytic performance. Among the studied clusters, Pt5 demonstrated superior PDH activity, selectivity, and stability. Notably, the presence of supports significantly enhanced the selectivity of the reaction, with the Pt5/g-C3N4 system exhibiting the most favorable performance.