Formamide formation through the reaction of NH2 with H2CO, the main synthetic route in the gas-phase, has been computed on interstellar water ice surfaces, indicating that the ice stabilizes the intermediate rather than the product.

Formamide has a key role in prebiotic chemistry as it is the simplest molecule containing the four most important atoms from a biological point of view: hydrogen, carbon, nitrogen and oxygen. Due to its importance, the formation of this molecule has been studied and different pathways have been considered both in gas-phase and on ices of dust grains since it was first detected. In the present work, the thermodynamics of the formation route of formamide starting from NH2 and H2CO, a reaction channel proposed to occur in the gas phase, has been theoretically investigated in the scenario taking place on icy dust grains modelled by both a cluster and a periodic approach. Different DFT functionals have been employed to obtain accurate energy values for the mechanistic steps involved in the reaction.

This work has been published as a Book Chapter in: Martínez-Bachs B., Rimola A. (2021) Computational Investigation on the Thermodynamics of H2CO + NH2 → NH2CHO + H on Interstellar Water Ice Surfaces. In: Gervasi O. et al. (eds) Computational Science and Its Applications – ICCSA 2021. ICCSA 2021. Lecture Notes in Computer Science, vol 12953. Springer, Cham.

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