Ab Initio Theoretical Investigation on MgNH ₄ PO ₄ ·6H ₂ O Struvite: Bulk and Surface Characterization

Struvite is a magnesium ammonium phosphate hexahydrate mineral that generates interest in multiple fields: environmental, medical, and prebiotic sciences. This material has been widely characterized from an experimental point of view in order to inhibit its crystallization (both from an environmental and medical point of view, for the management of wastewater and the treatment of kidney stones, respectively) and, to a lesser extent, from a computational point of view, where its electronic, elastic, and optical properties of the bulk have been investigated. To the best of our knowledge, only one study exists on the modeling of a few struvite surfaces with the aim of finding an inhibitor for its growth. In this study, we performed a thorough investigation of the struvite structure by means of periodic DFT modeling, computing both static and dynamic bulk infrared and Raman spectra, and characterizing its surfaces, focusing on their proton mobility, which can be interesting for further research on the role of struvite in prebiotic chemistry, as a phosphorylation agent.