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

A1 Originalartikel i en vetenskaplig tidskrift (referentgranskad)


Interna författare/redaktörer


Publikationens författare: Roberto Schimmenti, Remedios Cortese, Lidia Godina, Antonio Prestianni, Francesco Ferrante, Dario Duca, Dmitry Yu. Murzin
Publiceringsår: 2017
Tidskrift: Journal of Physical Chemistry C
Tidskriftsakronym: J. Phys. Chem. C
Volym: 121
Nummer: 27
Artikelns första sida, sidnummer: 14636
Artikelns sista sida, sidnummer: 14648
eISSN: 1932-7455


Abstrakt

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.


Nyckelord

Chemical Engineering

Senast uppdaterad 2019-19-09 vid 05:47