From Electronic Structure to Catalytic Activity: A Single Descriptor for Adsorption and Reactivity on Transition-Metal Carbides

A. Vojvodic, Anders Hellman, C. Ruberto, Bengt Lundqvist

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Abstract

Adsorption and catalytic properties of the polar (111) surface of transition-metal carbides (TMC's) are investigated by density-functional theory. Atomic and molecular adsorption are rationalized with the concerted-coupling model, in which two types of TMC surface resonances (SR's) play key roles. The transition-metal derived SR is found to be a single measurable descriptor for the adsorption processes, implying that the Bronsted-Evans-Polanyi relation and scaling relations apply. This gives a picture with implications for ligand and vacancy effects and which has a potential for a broad screening procedure for heterogeneous catalysts.
Original languageEnglish
JournalPhysical Review Letters
Volume103
Issue number14
Pages (from-to)146103
ISSN0031-9007
DOIs
Publication statusPublished - 2009

Bibliographical note

Copyright 2009 American Physical Society

Keywords

  • CHEMISORPTION
  • TIC(111)
  • SURFACE
  • 1ST-PRINCIPLES CALCULATIONS
  • TRENDS
  • NITRIDE
  • TITANIUM CARBIDE
  • OXYGEN
  • AMMONIA-SYNTHESIS

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