A combined theoretical and experimental approach for platinum catalyzed 1,2-propanediol aqueous phase reforming

A1 Journal article (refereed)


Internal Authors/Editors


Publication Details

List of Authors: Roberto Schimmenti, Remedios Cortese, Lidia Godina, Antonio Prestianni, Francesco Ferrante, Dario Duca, Dmitry Yu. Murzin
Publication year: 2017
Journal: Journal of Physical Chemistry C
Journal acronym: J. Phys. Chem. C
Volume number: 121
Issue number: 27
Start page: 14636
End page: 14648
eISSN: 1932-7455


Abstract

Decomposition pathways of 1,2-propanediol (1,2-PDO) on platinum were investigated by means of experiments and quantum-mechanical calculations. Different reaction paths on a Pt(111) model surface were computationally screened. Gas and liquid phase products distribution for aqueous phase reforming of 1,2-PDO solutions was experimentally analyzed. A mechanistic approach was used to trace the preferred paths according to calculated activation barriers of the elementary steps; in this way, the presence or absence of some hypothesized intermediates in the experiments was computationally rationalized. Hydroxyacetone was demonstrated to be among the most favored decomposition products. The competition between C–H, O–H, and C–C bond cleavages was investigated, revealing that shortening of the carbon chain occurs most likely via decarbonylation steps.


Keywords

Chemical Engineering

Last updated on 2019-22-10 at 02:56