Microkinetic Modeling of Benzyl Alcohol Oxidation on Carbon-Supported Palladium Nanoparticles

Savara, Aditya; Rossetti, Ilenia; Chan-Thaw, Carine E.; Prati, Laura; Villa, Alberto

doi:10.1002/cctc.201600368

Title: Microkinetic Modeling of Benzyl Alcohol Oxidation on Carbon-Supported Palladium Nanoparticles

Journal Article · Thu Jul 14 00:00:00 EDT 2016 · ChemCatChem

DOI:https://doi.org/10.1002/cctc.201600368· OSTI ID:1295106

^[1]; Rossetti, Ilenia ^[2];

^[2]; Prati, Laura ^[2];

^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division
Univ. degli Studi di Milano (Italy). Dipartimento di Chimica

Abstract Six products are formed from benzyl alcohol oxidation over Pd nanoparticles using O ₂ as the oxidant: benzaldehyde, toluene, benzyl ether, benzene, benzoic acid, and benzyl benzoate. Three experimental parameters were varied here: alcohol concentration, oxygen concentration, and temperature. Microkinetic modeling using a mechanism published recently with surface intermediates was able to produce all 18 trends observed experimentally with mostly quantitative agreement. Approximate analytical equations derived from the microkinetic model for isothermal conditions reproduced the isothermal trends and provided insight. The most important activation energies are E _a2 =57.9 kJ mol ⁻¹ , E _a5 =129 kJ mol ⁻¹ , and E _a6 =175 kJ mol ⁻¹ , which correspond to alcohol dissociation, alkyl hydrogenation, and the reaction of alkyl species with alkoxy species. Upper limits for other activation energies were identified. The concepts of a sticking coefficient and steric factor in solution were applied.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1295106

Alternate ID(s):: OSTI ID: 1401220

Journal Information:: ChemCatChem, Vol. 8, Issue 15; ISSN 1867-3880

Publisher:: ChemPubSoc EuropeCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 42 works

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