First-principles thermodynamic study of the electrochemical stability of Pt nanoparticles in fuel cell applications

Joon Kyo Seo, Abhishek Khetan, Min Ho Seo, Hasuck Kim, Byungchan Han

Research output: Contribution to journalArticlepeer-review

37 Citations (Scopus)


The durability of Pt-based nanocatalysts in acidic media is one of the key issues hindering the development of efficient fuel cell cathodes, and the factors affecting the durability are not well-understood. In this study, first-principles calculations are used to analyze the electrochemical degradation of Pt nanoparticles. Model systems of Pt nanoparticles in different sizes are designed to calculate the dissolution potentials of these systems. Based strictly on thermodynamics, the results point toward strongly size-dependent dissolution behavior for Pt nanoparticles, the properties of which become similar to that of bulk Pt at diameters larger than 3 nm. Remarkably, the dissolution proceeds through the exposure of more (111) facets at the expense of atoms located at edges, vertices and (111) facets. The size-dependent trends in the dissolution potentials indicate that the competition between two thermodynamic factors, the cohesive energy and the surface energy, determines the dissolution pathway. Based on the findings, several characteristics are proposed that can serve in the rational design of model Pt nanocatalysts.

Original languageEnglish
Pages (from-to)137-143
Number of pages7
JournalJournal of Power Sources
Publication statusPublished - 2013

Bibliographical note

Funding Information:
This work was supported by New and Renewable Energy R&D Program ( 20113020030020 ) under the Ministry of Knowledge Economy, Republic of Korea . The authors also thank DGIST for providing research funding through the DGIST R&D Program of the Ministry of Education, Science and Technology of Korea ( 12-BD-0102 ). This work was supported in part by the IT R&D Program of MKE/KEIT ( 10041856 ). The Korea Institute of Science and Technology Information (KISTI) generously allowed us to use the supercomputing facility ( KSC-2012-C2-66 ).

All Science Journal Classification (ASJC) codes

  • Renewable Energy, Sustainability and the Environment
  • Energy Engineering and Power Technology
  • Physical and Theoretical Chemistry
  • Electrical and Electronic Engineering


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