A Combined Theoretical and Experimental Approach for Platinum Catalyzed 1,2-Propanediol Aqueous Phase Reforming

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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. (Figure Presented).
Lingua originaleEnglish
pagine (da-a)14636-14648
Numero di pagine13
RivistaJOURNAL OF PHYSICAL CHEMISTRY. C
Volume121
Stato di pubblicazionePublished - 2017

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All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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