Theory-Aided Catalyst Design

Research output: Chapter in Book/Report/Conference proceedingChapter

3 Scopus citations
Original languageEnglish (US)
Title of host publicationDesign of Heterogeneous Catalysts
Subtitle of host publicationNew Approaches based on Synthesis, Characterization and Modeling
PublisherWiley-VCH Verlag GmbH & Co. KGaA
Number of pages28
ISBN (Print)9783527320790
StatePublished - May 25 2009


  • Alloys
  • Ammonia synthesis
  • Brønsted-evans-polanyi relationship
  • Catalyst design
  • Computational screening
  • Density functional theory
  • Descriptors
  • Kinetic monte carlo
  • Methanation
  • NO decomposition
  • Quantum chemical
  • Vinyl acetate synthesis

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