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

Computational investigation on the thermodynamics of H2CO + NH2 NH2CHO + H on interstellar water ice surfaces