title: Prebiotic NH3 Formation: Insights from Simulations.
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.
authors.affiliation: Institute of Organic Chemistry, Research Centre for Natural Sciences of the Hungarian Academy of Sciences , POB 286, Budapest, 1519, Hungary.
authors.forename: András
authors.initials: A
authors.lastname: Stirling
authors.affiliation: Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences of the Hungarian Academy of Sciences , POB 286, Budapest, 1519, Hungary.
authors.forename: Tamás
authors.initials: T
authors.lastname: Rozgonyi
authors.affiliation: Laboratory for Reactor Physics and Systems Behaviour, Paul Scherrer Institute , 5232 Villigen PSI, Switzerland.
authors.forename: Matthias
authors.initials: M
authors.lastname: Krack
authors.affiliation: Department of Materials Science, University of Milano-Bicocca , Via R. Cozzi 55, Milano, Italy.
authors.forename: Marco
authors.initials: M
authors.lastname: Bernasconi
mesh_terms: D000641:Ammonia / Q000737:chemistry*; D056692:Prebiotics
chemical_list: D056692:Prebiotics; D000641:Ammonia