Exploring the potential of doped zero-dimensional cages for proton transfer in fuel cells: A computational study

Manoj V. Mane, Arun Venkatnathan, Kamalika Ghatak, Kumar Vanka

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

Calculations with density functional theory (DFT) and MP2 have been done to investigate the potential of recently synthesized durable zero-dimensional (OD) nitrogen-based cage structures to perform as efficient proton-exchange membranes (PEMs) in fuel cells. Our calculations suggest that the hydrogenated 0-D cages, in combination with hydrogen-bonding 1,2,3- and 1,2,4-triazole molecules, would perform as highly efficient PEMs. The results are important in the context of the need for efficient PEMs for fuel cells, especially at higher temperatures (greater than 120 °C) where conventional water-based PEMs such as Nafion have been found to be ineffective.

Original languageEnglish (US)
Pages (from-to)9803-9811
Number of pages9
JournalJournal of Physical Chemistry B
Volume116
Issue number32
DOIs
StatePublished - Aug 16 2012
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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