Prebiotic NH3 Formation: Insights from Simulations

András Stirling, Tamás Rozgonyi, Matthias Krack, Marco Bernasconi

Research output: Contribution to journalArticle

7 Citations (Scopus)


Simulations of prebiotic NH3 synthesis from NO3- and NO2- on pyrite surfaces under hydrothermal conditions are reported. Ab initio metadynamics calculations have successfully explored the full reaction path which explains earlier experimental observations. We have found that the reaction mechanism can be constructed from stepwise single atom transfers which are compatible with the expected reaction time scales. The roles of the hot-pressurized water and of the pyrite surfaces have been addressed. The mechanistic picture that emerged from the simulations strengthens the theory of chemoautotrophic origin of life by providing plausible reaction pathways for the formation of ammonia within the iron-sulfur-world scenario.

Original languageEnglish
Pages (from-to)1934-1939
Number of pages6
JournalInorganic Chemistry
Issue number4
Publication statusPublished - Feb 15 2016


ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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