Dehydrogenation mechanisms of methyl-cyclohexane on γ-Al2O3 supported Pt13: Impact of cluster ductility

• Published in: Journal of catalysis Vol. 370; pp. 118 - 129
• Main Authors: Zhao, Wei, Chizallet, Céline, Sautet, Philippe, Raybaud, Pascal
• Format: Journal Article
• Language: English
• Published: Elsevier Inc 01.02.2019
• Subjects: active sites; adsorption; Alumina; aluminum oxide; cleavage (chemistry); Dehydrogenation; density functional theory; DFT; Gibbs free energy; hydrogen; kinetics; molecular dynamics; platinum; Platinum cluster; Reforming catalyst; toluene; Reforming catalyst; Platinum cluster; DFT; Dehydrogenation; Alumina

[Display omitted] •The mechanism of methyl-cyclohexane dehydrogenation is decoded on Pt13/Al2O3.•The Pt13 cluster’s reconstruction challenges the structure-sensitivity concept.•Several CH bond dissociation steps exhibit competing activation energies.•Dispersion corrections impact the free energy pro...