Challenges in first-principles surface electrochemistry

Ismaila Dabo, Nicola Marzari

Research output: Chapter in Book/Report/Conference proceedingConference contribution


We discuss some of the limitations of conventional density-functional calculations in describing electrochemical interfaces. First, we analyze orbital-overhybridization errors in predicting the energetic, structural and vibrational properties of molecular adsorbates on catalytic surfaces. We consider in particular the adsorption of carbon monoxide on fuel-cell electrodes. Second, we discuss the electrostatics of charged surfaces in periodic-boundary conditions and propose an efficient computational approach to eliminate periodic-image errors in such systems. Finally, we present a first-principles method extending the applicability of conventional density-functional approaches to the description of electrochemical surfaces in the constant-potential regime. As an application, we study the influence of the electrode potential on the vibrational properties of carbon monoxide adsorbed on platinum-ruthenium electrodes.

Original languageEnglish (US)
Title of host publication234th ACS National Meeting, Abstracts of Scientific Papers
StatePublished - 2007
Event234th ACS National Meeting - Boston, MA, United States
Duration: Aug 19 2007Aug 23 2007

Publication series

NameACS National Meeting Book of Abstracts
ISSN (Print)0065-7727


Other234th ACS National Meeting
Country/TerritoryUnited States
CityBoston, MA

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Chemical Engineering


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