First-Principles Simulation of the Active Sites and Reaction Environment in Electrocatalysis

Michael J. Janik, Sally A. Wasileski, Christopher D. Taylor, Matthew Neurock

Research output: Chapter in Book/Report/Conference proceedingChapter

6 Scopus citations
Original languageEnglish (US)
Title of host publicationFuel Cell Catalysis
Subtitle of host publicationA Surface Science Approach
PublisherJohn Wiley & Sons, Inc.
Number of pages36
ISBN (Print)9780470131169
StatePublished - Oct 28 2008


  • Change in dipole and interfacial capacitance role
  • Density functional theory to electrochemical systems
  • First-principles simulation of active sites and reaction environment

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