Unlocking the surface chemistry of ionic minerals: a high-throughput pipeline for modeling realistic interfaces
Eric Mates‐Torres, Albert Rimola
Abstract
A systematic procedure is introduced for modeling charge-neutral non-polar surfaces of ionic minerals containing polyatomic anions. By integrating distance- and charge-based clustering to identify chemical species within the mineral bulk, our pipeline, PolyCleaver , renders a variety of theoretically viable surface terminations. As a demonstrative example, this approach was applied to forsterite (Mg 2 SiO 4 ), unveiling a rich interface landscape based on interactions with formaldehyde, a relevant multifaceted molecule, and more particularly in prebiotic chemistry. This high-throughput method, going beyond techniques traditionally applied in the modeling of minerals, offers new insights into the potential catalytic properties of diverse surfaces, enabling a broader exploration of synthetic pathways in complex mineral systems.