Understanding the Adsorption Behavior of Different Crystal Surfaces of Manganese Monoxide to Strontium Nitrate
Qingwei Xiang1, Xingyu Yu2, Kuixiang Guo3
1School of Civil Engineering, University of South China, Hengyang 421001, China.
Abstract:
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 (Eint), 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.
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