Trends in hydrodesulfurization catalysis based on realistic surface models

P.G. Moses, L.C. Grabow, Eva Fernandez Sanchez, Berit Hinnemann, Henrik Topsøe, Kim G. Knudsen, J.K. Norskov

Research output: Contribution to journalJournal articleResearchpeer-review


Trends in hydrodesulfurization (HDS) activity are investigated on the basis of surface properties calculated by density functional theory for a series of HDS catalysts. It is shown that approximately linear correlations exist between HS group binding energies and activation barriers of key elementary reactions in HDS of thiophene. These linear correlations are used to develop a simple kinetic model, which qualitatively describes experimental trends in activity. The kinetic model identifies the HS-binding energy as a descriptor of HDS activity. This insight contributes to understanding the effect of promotion and structure-activity relationships. Graphical Abstract: [Figure not available: see fulltext.] © 2014 Springer Science+Business Media New York.
Original languageEnglish
JournalCatalysis Letters
Issue number8
Pages (from-to)1425-1432
Number of pages8
Publication statusPublished - 2014


  • DFT
  • HDS
  • Hydrodesulfurization
  • Promotion
  • Scaling relations
  • Sulfides
  • Trends
  • Kinetic theory


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