Ab initio investigation of the nitrosation reactions of hydroxylamine in aqueous solutions

Kaiqiang Zhang, Stefan T. Thynell

Research output: Contribution to conferencePaperpeer-review


Ab initio calculations were performed to ascertain the details of the global reaction given by NH2OH+HONO=N2O+2H2O, which has been suggested as a major pathway in the rapid depletion of aqueous hydroxylammonium nitrate (HAN) under thermolysis conditions. The free energies of species and transition states were obtained using the Born-Haber thermodynamic cycle and the SMD solvation model. The performance of several potential nitrosating agents including HONO, N2O3, and H2ONO+ are compared. These nitrosating agents would react with NH3OH+ to form NH3ONO+, or react with NH2OH to produce NH2ONO, HONHNO, and ONNH2O. The decomposition of NH2ONO starts from -NO migration to form ONNH2O, then transforms to HONHNO via fast acid-base equilibrium. The rate-determining steps for the global reaction are predicted to be the formation reactions of the nitrosating agents and the nitrosation steps.

Original languageEnglish (US)
StatePublished - 2017
Event10th U.S. National Combustion Meeting - College Park, United States
Duration: Apr 23 2017Apr 26 2017


Other10th U.S. National Combustion Meeting
Country/TerritoryUnited States
CityCollege Park

All Science Journal Classification (ASJC) codes

  • General Chemical Engineering
  • Physical and Theoretical Chemistry
  • Mechanical Engineering


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