Cosmic Silicate Surfaces Catalizing Prebiotic Reactions: Atomistic Modeling on the Polymerization of HCN
Bancone, Niccolò (Universitat Autònoma de Barcelona. Departament de Química)
Pantaleone, Stefano (Università degli Studi di Torino)
Pareras Niell, Gerard (Universitat Autònoma de Barcelona. Departament de Química)
Ugliengo, Piero (Università degli Studi di Torino)
Rimola, Albert (Universitat Autònoma de Barcelona. Departament de Química)
Corno, Marta (Università degli Studi di Torino)

Data:	2025
Resum:	Hydrogen cyanide, HCN, is a fundamental building block in astro- and cosmochemical environments, known for its ability to form prebiotically relevant molecules such as nucleobases. Although its polymerization is inhibited under the cold, dilute conditions of the interstellar medium, the higher temperatures of more evolved rocky bodies, combined with the presence of mineral surfaces, can catalyze the reaction. In this study, we use atomistic simulations grounded on the density functional theory (DFT) to elucidate the complete tetramerization pathway of HCN to diaminomaleonitrile (DAMN) and diaminofumaronitrile (DAFN), catalyzed by the crystalline Mg2SiO4 forsterite (120) surface. Results demonstrate that the intrinsic acid-base properties of the surface facilitate chemical bond formation/cleavage needed for HCN oligomerization, lowering activation barriers by ∼120-220 kJ mol-1 with respect to the gas-phase. Kinetic analyses reveal that the reactions are feasible at temperatures above 300 K, particularly under conditions present in warm, rocky bodies such as asteroids, meteorites, and planetary surfaces. The presence of water further accelerates key steps by assisting proton transfer processes. These findings support a model in which Mg-rich silicate minerals (abundant in the early Solar System) may have directly catalyzed the formation of complex organic molecules, which, in turn, are precursors of more complex biomolecules, thereby contributing to the essential chemical inventory for the emergence of life on early Earth and other primitive planets with propitious conditions.
Ajuts:	European Commission 865657 European Commission 101105235 Agencia Estatal de Investigación PID2021-126427NB-I00 Agencia Estatal de Investigación CNS2023-144902
Nota:	Altres ajuts: acords transformatius de la UAB
Drets:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Llengua:	Anglès
Document:	Article ; recerca ; Versió publicada
Matèria:	Cosmochemistry ; Periodic surface modeling ; Heterogeneous catalysis ; Diaminomaleonitrile ; Comets
Publicat a:	ACS earth and space chemistry, Vol. 9, Issue 11 (November 2025) , p. 2567-2578, ISSN 2472-3452

DOI: 10.1021/acsearthspacechem.5c00166
PMID: 41293497

12 p, 2.3 MB

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