Prebiotic NH3 Formation

Insights from Simulations

A. Stirling, Tamás Rozgonyi, Matthias Krack, Marco Bernasconi

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

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
Volume55
Issue number4
DOIs
Publication statusPublished - Feb 15 2016

Fingerprint

Prebiotics
pyrites
Ammonia
Sulfur
Iron
simulation
reaction time
Atoms
Water
ammonia
sulfur
iron
synthesis
water
atoms
pyrite

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Physical and Theoretical Chemistry

Cite this

Prebiotic NH3 Formation : Insights from Simulations. / Stirling, A.; Rozgonyi, Tamás; Krack, Matthias; Bernasconi, Marco.

In: Inorganic Chemistry, Vol. 55, No. 4, 15.02.2016, p. 1934-1939.

Research output: Contribution to journalArticle

Stirling, A. ; Rozgonyi, Tamás ; Krack, Matthias ; Bernasconi, Marco. / Prebiotic NH3 Formation : Insights from Simulations. In: Inorganic Chemistry. 2016 ; Vol. 55, No. 4. pp. 1934-1939.
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