Computational Insights into the Hydrodeoxygenation of Phenolic Compounds over Pt-Fe Catalysts

Lin Li, Xiaowa Nie, Yonggang Chen, Michael J. Janik, Chunshan Song, Xinwen Guo

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


Density functional theory calculations were performed to study the adsorption and hydrodeoxygenation (HDO) of phenol,o-cresol, and guaiacol on Pt-Fe surfaces. The crucial impact of bimetallic Pt-Fe surface structures on the catalytic activity and selectivity was revealed. Key parameters in dictating the CAr-O bond cleavage activity across different phenolic reactants were identified. The phenolic hydroxyl group interacted with surface metal atoms to modify the CAr-O bond length and charges transferred from the catalyst surface to the related groups of phenolic reactants, thereby influencing the CAr-O bond cleavage properties. The dehydroxylation reactions ofo-cresol proceeded more easily on 1Ptsub-Fe(211), while the CAr-O cleavage reaction of phenol was more likely to occur on 1Ptads-Fe(211). Based on the three possible paths of guaiacol conversion, phenol would be the major product on both the 1Ptads-Fe(211) and 1Ptsub-Fe(211) surfaces, but its formation was from different pathways. Introduction of Pt in different forms leads to dissimilar structural and electronic effects on the adsorption as well as the HDO activity and selectivity.

Original languageEnglish (US)
Pages (from-to)14239-14252
Number of pages14
JournalJournal of Physical Chemistry C
Issue number26
StatePublished - Jul 8 2021

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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