First-principles surface characterization and water adsorption of Fe3P schreibersite

The meteoritic mineral schreibersite, e.g., Fe3P, is a proposed abiotic source of phosphorus for phosphate ion (PO4-) production, needed for nucleobases, phospholipids, and other life building materials. Schreibersite could have acted as both a source of elemental phosphorus and as a catalyst, and the hostile conditions on early Earth could have accelerated its degradation in different environments. Here, we present results from quantum calculations of bulk schreibersite and of its low Miller index surfaces. We also investigate water surface adsorption and identify possible dissociation pathways on the most stable facet. Our calculations provide useful chemical insights into schreibersite interactions in aqueous environments, paving the way for further detailed investigation on more reactive surfaces. Our results help provide a ``bottom-up'' understanding for phosphorylated organic synthesis on the primitive planet and its role in producing life building molecules.