Atomistic\nInsights on Prebiotic Phosphorylation of\nMethanol from Schreibersite (Fe<sub>2</sub>NiP) Corrosion: <i>Ab Initio</i> Computational Study

The prebiotic history of phosphorus is a matter of debate\nin the\nscientific community: its origin, how it landed on Earth, the selective\nspeciation of the phosphate, and its inclusion in the organic matrix\nare the main unsolved issues. In this regard, Schreibersite ((Fe,Ni)<sub>3</sub>P), a mineral present in iron meteorites, can play a fundamental\nrole as a carrier of reactive P which, as a result of the weathering\nprocesses, produces oxygenated phosphorus compounds, even the phosphate\namong others. In the present paper, we studied the interaction of\nmethanol (alone and mixed with water) with the Schreibersite surfaces\nthroughout periodic density functional theory calculations at the\nPBE level. The results indicate that Schreibersite promotes the deprotonation\nof methanol and water both from thermodynamic and kinetic points of\nview, thus enabling the first step toward corrosion. We have simulated\nadvanced stages of the corrosion process up to the formation of the\nphosphate and the phosphorylated form of methanol (methyl phosphate),\nshowing that the formation of both products is thermodynamically favored,\nas well as its solubilization, which allows other water molecules\nto proceed with further corrosion of Schreibersite.