Enhanced thermal decomposition of nitromethane on functionalized graphene sheets: Ab initio molecular dynamics simulations

Li Min Liu, Roberto Car, Annabella Selloni, Daniel M. Dabbs, Ilhan A. Aksay, Richard A. Yetter

Research output: Contribution to journalArticle

71 Scopus citations

Abstract

The burning rate of the monopropellant nitromethane (NM) has been observed to increase by adding and dispersing small amounts of functionalized graphene sheets (FGSs) in liquid NM. Until now, no plausible mechanisms for FGSs acting as combustion catalysts have been presented. Here, we report ab initio molecular dynamics simulations showing that carbon vacancy defects within the plane of the FGSs, functionalized with oxygen-containing groups, greatly accelerate the thermal decomposition of NM and its derivatives. This occurs through reaction pathways involving the exchange of protons or oxygens between the oxygen-containing functional groups and NM and its derivatives. FGS initiates and promotes the decomposition of the monopropellant and its derivatives, ultimately forming H2O, CO2, and N2. Concomitantly, oxygen-containing functional groups on the FGSs are consumed and regenerated without significantly changing the FGSs in accordance with experiments indicating that the FGSs are not consumed during combustion.

Original languageEnglish (US)
Pages (from-to)19011-19016
Number of pages6
JournalJournal of the American Chemical Society
Volume134
Issue number46
DOIs
StatePublished - Nov 21 2012

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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