The role of titanium nitride supports for single-atom platinum-based catalysts in fuel cell technology

Ren Qin Zhang, Tae Hun Lee, Byung Deok Yu, Catherine Stampfl, Aloysius Soon

Research output: Contribution to journalArticlepeer-review

81 Citations (Scopus)


As a first step towards a microscopic understanding of single-Pt atom-dispersed catalysts on non-conventional TiN supports, we present density-functional theory (DFT) calculations to investigate the adsorption properties of Pt atoms on the pristine TiN(100) surface, as well as the dominant influence of surface defects on the thermodynamic stability of platinized TiN. Optimized atomic geometries, energetics, and analysis of the electronic structure of the Pt/TiN system are reported for various surface coverages of Pt. We find that atomic Pt does not bind preferably to the clean TiN surface, but under typical PEM fuel cell operating conditions, i.e. strongly oxidizing conditions, TiN surface vacancies play a crucial role in anchoring the Pt atom for its catalytic function. Whilst considering the energetic stability of the Pt/TiN structures under varying N conditions, embedding Pt at the surface N-vacancy site is found to be the most favorable under N-lean conditions. Thus, the system of embedding Pt at the surface N-vacancy sites on TiN(100) surfaces could be promising catalysts for PEM fuel cells.

Original languageEnglish
Pages (from-to)16552-16557
Number of pages6
JournalPhysical Chemistry Chemical Physics
Issue number48
Publication statusPublished - 2012 Dec 28

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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