Understanding the Adsorption Behavior of Different Crystal Surfaces of Manganese Monoxide to Strontium Nitrate Solutions: A Molecular Dynamics Simulation

Manganese monoxide (MnO), a versatile manganese oxide, is highly regarded for its potential to address heavy metal and radioactive contamination effectively. In this study, we investigated the adsorption mechanism of strontium nitrate solution on MnO crystal surfaces using molecular dynamics simulations. We examined the effects of adsorption and diffusion of ions and water molecules on three distinct MnO crystal surfaces. The results revealed significant differences in the adsorption capacities of Sr²⁺, NO₃^-, and H₂O on the MnO crystal surfaces. The radial distribution function (RDF), the non-bond interaction energy (E_int), and mean square displacement (MSD) data indicate that Sr²⁺ exhibits the strongest interaction with the MnO (111) crystal surface. This results in a shift of Sr²⁺ from outer-sphere adsorption to inner-sphere adsorption. This strong interaction is primarily due to the increase in the number and prominence of non-bridging oxygen atoms on the MnO crystal surfaces.