Density Functional Theory Calculations of the Interaction of Olivine with Water

AbstractIn this paper, we present the results of density functional theory-based (DFT) electronic structure calculations to investigate the reactions at the interface between the magnesium end-member of olivine (forsterite, Mg2SiO4), and water at temperature and pressure relevant for weathering and mineralization. The work aims at gaining an understanding of the interfacial chemical reactions between water and olivine at the atomistic level to aid mechanistic description of these reactions in process modeling and optimization at continuum scale