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

Bo Yang1, Dong Wang, Xue-Qing Gong

  • 1State Key Laboratory of Chemical Engineering, Center for Computational Chemistry and Research Institute of Industrial Catalysis, East China University of Science & Technology, Shanghai 200237, China.

Physical Chemistry Chemical Physics : PCCP
|November 1, 2011
PubMed
Summary

Density functional theory calculations reveal distinct partial hydrogenation pathways for acrolein on platinum and gold surfaces. Selectivity differences arise from reactant interactions within transition states, favoring enol on Pt and propenol on Au.

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