Formation of Methanol via Fischer-Tropsch Catalysis by Cosmic Iron Sulphide

Berta Martínez-Bachs, Alexia Anguera González, Gerard Pareras Niell, Albert Rimola Gibert

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Resumen

Chemical reactions in the gas phase of the interstellar medium face significant challenges due to its extreme conditions (i. e., low gas densities and temperatures), necessitating the presence of dust grains to facilitate the synthesis of molecules inaccessible in the gas phase. While interstellar grains are known to enhance encounter rates and dissipate energy from exothermic reactions, their potential as chemical catalysts remain less explored. Here, we present mechanistic insights into the Fischer-Tropsch-type methanol (FTT-CHOH) synthesis by reactivity of CO with H and using cosmic FeS surfaces as heterogeneous catalysts. Periodic quantum chemical calculations were employed to characterize the potential energy surface of the reactions on the (011) and (001) FeS surfaces, considering different Fe coordination environments and S vacancies. Kinetic calculations were also conducted to assess catalytic capacity and allocate reaction processes within the astrochemical framework. Our findings demonstrate the feasibility of FeS-based astrocatalysis in the FTT-CHOH synthesis. The reactions and their energetics were elucidated from a mechanistic standpoint. Kinetic analysis demonstrates the temperature dependency of the simulated processes, underscoring the compulsory need of energy sources considering the astrophysical scenario. Our results provide insights into the presence of CHOH in diverse regions where current models struggle to explain its observational quantity.
Idioma originalInglés
Número de artículoe202400272
Número de páginas13
PublicaciónChemPhysChem
Volumen25
N.º17
DOI
EstadoPublicada - 2 sept 2024

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