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.

Stirling, A., Rozgonyi, T., Krack, M., Bernasconi, M. (2016). Prebiotic NH3 Formation: Insights from Simulations. INORGANIC CHEMISTRY, 55(4), 1934-1939 [10.1021/acs.inorgchem.5b02911].

Prebiotic NH3 Formation: Insights from Simulations

BERNASCONI, MARCO
Ultimo
2016

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.
Articolo in rivista - Articolo scientifico
Inorganic Chemistry; Physical and Theoretical Chemistry; Car-Parrinello simulations; surface chemistry
English
1934
1939
6
Stirling, A., Rozgonyi, T., Krack, M., Bernasconi, M. (2016). Prebiotic NH3 Formation: Insights from Simulations. INORGANIC CHEMISTRY, 55(4), 1934-1939 [10.1021/acs.inorgchem.5b02911].
Stirling, A; Rozgonyi, T; Krack, M; Bernasconi, M
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/132266
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