Acrolein hydrogenation on Pt(211) and Au(211) surfaces: a density functional theory study

Bo Yang, Dong Wang, Xue-Qing Gong*, P. Hu

*Corresponding author for this work

Research output: Contribution to journalArticle

40 Citations (Scopus)

Abstract

Partial hydrogenation of acrolein, the simplest alpha, beta-unsaturated aldehyde, is not only a model system to understand the selectivity in heterogeneous catalysis, but also technologically an important reaction. In this work, the reaction on Pt(211) and Au(211) surfaces is thoroughly investigated using density functional theory calculations. The formation routes of three partial hydrogenation products, namely propenol, propanal and enol, on both metals are studied. It is found that the pathway to produce enol is kinetically favoured on Pt while on Au the route of forming propenol is preferred. Our calculations also show that the propanal formation follows an indirect pathway on Pt(211). An energy decomposition method to analyze the barrier is utilized to understand the selectivities at Pt(211) and Au(211), which reveals that the interaction energies between the reactants involved in the transition states play a key role in determining the selectivity difference.

Original languageEnglish
Pages (from-to)21146-21152
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume13
Issue number47
DOIs
Publication statusPublished - 2011

Keywords

  • LIQUID-PHASE HYDROGENATION
  • BETA-UNSATURATED ALDEHYDES
  • INITIO MOLECULAR-DYNAMICS
  • TRANSITION-METAL SURFACES
  • TOTAL-ENERGY CALCULATIONS
  • AUGMENTED-WAVE METHOD
  • ALPHA,BETA-UNSATURATED ALDEHYDES
  • SELECTIVE HYDROGENATION
  • CO OXIDATION
  • GOLD CATALYSTS

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