Chemical bonding and reactivity of transition metal surfaces

Rutger van Santen, Ionut Tranca

Research output: Chapter in Book/Report/Conference proceedingChapterAcademicpeer-review


Quantum‐chemistry of chemisorption is discussed based on partial density of states and crystal orbital hamiltion population analyses of the eelectronic structures of chemical bonds. In a second part of the chapter activation of small molecules on transition metals is introduced. Emaphasis is on the analysis of transition states.
Original languageEnglish
Title of host publicationModern heterogeneous catalysis
Subtitle of host publicationan introduction
EditorsRutger A. van Santen
PublisherWiley-VCH Verlag
Number of pages80
ISBN (Electronic)978-3-527-33961-7
ISBN (Print)978-3-527-33961-7
Publication statusPublished - 24 Feb 2017


  • chemical bonding
  • COHP
  • COOP
  • DOS
  • transition metals
  • surface
  • top site
  • fcc site
  • hcp site
  • 3d transition metals
  • 4d transition metals
  • 5d transition metals
  • H adsorption
  • C adsorption
  • O adsorption
  • N adsorption
  • CO adsorption
  • Born-Haber cycle
  • work function
  • CHx adsorption
  • NHx adsorption
  • OHx adsorption
  • agostic
  • scaling law


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