The electroreduction of hydrogen on Pt(111)

N. Marzari, L. Blum, R. Car

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

1 Scopus citations

Abstract

The electroreduction of hydrogen on Pt(111) in acidic media is the primary fuel cell reaction. The explicit mechanism for this process involves a first order phase transition, which is due to the rotation of the water dipole as the electric field is changed. For positive electrodes the water forms linear 'polywater' chains that run between the adsorbed bisulfate ions. This phase is seen by STM experiments. When the electrode turns negative, then a honeycomb structure is formed by the reaction H30++H 20=H502+ (1) The structure of this intermediate compound is studied using high accuracy generalized gradient PW91 calculations for a 5 layer Pt slab.

Original languageEnglish (US)
Title of host publication2002 International Conference on Computational Nanoscience and Nanotechnology - ICCN 2002
EditorsM. Laudon, B. Romanowicz
Pages334-337
Number of pages4
StatePublished - Dec 1 2002
Event2002 International Conference on Computational Nanoscience and Nanotechnology - ICCN 2002 - San Juan, Puerto Rico
Duration: Apr 21 2002Apr 25 2002

Publication series

Name2002 International Conference on Computational Nanoscience and Nanotechnology - ICCN 2002

Other

Other2002 International Conference on Computational Nanoscience and Nanotechnology - ICCN 2002
CountryPuerto Rico
CitySan Juan
Period4/21/024/25/02

All Science Journal Classification (ASJC) codes

  • Engineering(all)

Keywords

  • Density funtional
  • Electrode processes
  • Fuel cells
  • Generalized gradient PW91
  • Surface reactions

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  • Cite this

    Marzari, N., Blum, L., & Car, R. (2002). The electroreduction of hydrogen on Pt(111). In M. Laudon, & B. Romanowicz (Eds.), 2002 International Conference on Computational Nanoscience and Nanotechnology - ICCN 2002 (pp. 334-337). (2002 International Conference on Computational Nanoscience and Nanotechnology - ICCN 2002).