Ab initio prediction of platinum nanoparticle dissolution in an acid aqueous environment

Byungchan Han, Kristin Persson, Gerbrand Ceder

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

Abstract

Using ab-initio computational modeling, we studied the effect of particle size on Pt dissolution in acidic aqueous solution. We constructed Pourbaix diagrams of bulk and Pt nanoparticles with varying sizes (0.5, 1 and 2 nm) and surface chemisorption of O and OH. Our results show that the stability regions of Pt metal, PtOx and Pt(OH)x are strongly dependent on the particle size, operating potential and pH of the solution. We found that the loss of cohesive energy in the nanoparticle leads directly to enhanced dissolution, compared to bulk Pt. Also, the solid-aqueous phase boundary moves to higher potentials for larger nanoparticles, an effect that induces particle coarsening when cycling the potential over that phase boundary. Our results indicate that a vital step towards long-term functioning fuel cells is to increase the inherent stability of the nanoparticle Pt against dissolution.

Original languageEnglish
Title of host publicationAmerican Chemical Society - 236th National Meeting and Exposition, Abstracts of Scientific Papers
Publication statusPublished - 2008 Dec 1
Event236th National Meeting and Exposition of the American Chemical Society, ACS 2008 - Philadelpia, PA, United States
Duration: 2008 Aug 172008 Aug 21

Publication series

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

Other

Other236th National Meeting and Exposition of the American Chemical Society, ACS 2008
CountryUnited States
CityPhiladelpia, PA
Period08/8/1708/8/21

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

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  • Cite this

    Han, B., Persson, K., & Ceder, G. (2008). Ab initio prediction of platinum nanoparticle dissolution in an acid aqueous environment. In American Chemical Society - 236th National Meeting and Exposition, Abstracts of Scientific Papers (ACS National Meeting Book of Abstracts).