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Single-atom catalysis in space: Computational exploration of Fischer Tropsch reactions in astrophysical environments by Pareras, Gerard; Cabedo, Victoria; McCoustra, Martin; Rimola, Albert is a scholarly article available to read on EtoBox.

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Gas-phase chemistry at extreme conditions (low densities and temperatures) is difficult, so the presence of interstellar grains is especially important for the synthesis of molecules that cannot form in the gas phase. Interstellar grains are advocated to enhance the encounter rate of the reactive species on their surfaces and to dissipate the energy excess of largely exothermic reactions, but less is known of their role as chemical catalysts that provide low activation energy pathways with enhanced reaction rates. Different materials with catalytic properties are present in interstellar environments, like refractory grains containing space-abundant (d)block transition metals. Quantum chemical calculations considering extended periodic surfaces were carried out in order to search for the stationary points and transitions states to finally construct the reaction potential energy surfaces. Binding energy and kinetic calculations based on the Rice Ramsperger Kassel Marcus (RRKM) scheme were also performed to evaluate the catalytical capacity of the grain and to allocate those reaction processes within the astrochemical framework. Our mechanistic studies demonstrate that astrocatalysis

Author

Pareras, Gerard; Cabedo, Victoria; McCoustra, Martin; Rimola, Albert

Published

2023

Language

EN