Comprehensive Molecular-Level Understanding of MgO Hydration through Computational Chemistry

The hydration of magnesium oxide (MgO) to magnesium hydroxide (Mg(OH)2) is a fundamental solid-surface chemical reaction with significant implications for materials science. Yet its molecular-level mechanism from water adsorption to Mg(OH)2 nucleation and growth remains elusive due to its complex and multistep nature. Here, we elucidate the molecular process of MgO hydration based on structures of the MgO/water interface obtained by a combined computational chemistry approach of potential-scaling molecular dynamics simulations and first-principles calculations without any a priori assumptions about reaction pathways. The result shows that the Mg2+ dissolution follows the dissociative water adsorption. We find…

• JS
  Japan Society for the Promotion of Science

  Awards: JP21K14723, JP25K08562