Unraveling the mechanism of the hydrodeoxygenation of propionic acid over a Pt (1 1 1) surface in vapor and liquid phases

Wenqiang Yang, Rajadurai Vijay Solomon, Jianmin Lu, Osman Mamun, Jesse Q. Bond, Andreas Heyden

Research output: Contribution to journalArticle

Abstract

Microkinetic models based on first principles calculations have been developed for the vapor and liquid phase hydrodeoxygenation of propionic acid over a Pt (1 1 1) surface. Calculations suggest that decarboxylation does not occur at an appreciable rate. In the vapor phase, decarbonylation products, propanal and propanol are all produced at similar rates. However, in both liquid water and 1,4-dioxane, propanol and propanal are favored over decarbonylation products. While a condensed phase can shift the reaction rate and selectivity significantly, the dominant pathways towards the various products are hardly affected. Only for propanal production do we observe a shift in mechanism. At 473 K, the propionic acid conversion rate is increased by one order of magnitude in liquid 1,4-dioxane relative to the gas phase. In liquid water, the conversion rate is similar to the vapor phase since adsorbed propionic acid blocks a large fraction of the surface sites.

Original languageEnglish (US)
Pages (from-to)547-560
Number of pages14
JournalJournal of Catalysis
Volume381
DOIs
StatePublished - Jan 2020

Fingerprint

propionic acid
Propionic acid
liquid phases
Vapors
vapor phases
1-Propanol
Liquids
Propanol
products
liquids
decarboxylation
Water
Catalyst selectivity
shift
Phase shift
water
Reaction rates
reaction kinetics
Gases
selectivity

Keywords

  • Hydrodeoxygenation mechanism
  • Lateral interaction
  • Microkinetic modeling
  • Propanol
  • Propionaldehyde
  • Propionic acid
  • Solvent effect

ASJC Scopus subject areas

  • Catalysis
  • Physical and Theoretical Chemistry

Cite this

Unraveling the mechanism of the hydrodeoxygenation of propionic acid over a Pt (1 1 1) surface in vapor and liquid phases. / Yang, Wenqiang; Solomon, Rajadurai Vijay; Lu, Jianmin; Mamun, Osman; Bond, Jesse Q.; Heyden, Andreas.

In: Journal of Catalysis, Vol. 381, 01.2020, p. 547-560.

Research output: Contribution to journalArticle

Yang, Wenqiang ; Solomon, Rajadurai Vijay ; Lu, Jianmin ; Mamun, Osman ; Bond, Jesse Q. ; Heyden, Andreas. / Unraveling the mechanism of the hydrodeoxygenation of propionic acid over a Pt (1 1 1) surface in vapor and liquid phases. In: Journal of Catalysis. 2020 ; Vol. 381. pp. 547-560.
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