Understanding the Adsorption Behavior of Different Crystal Surfaces of Manganese Monoxide to Strontium Nitrate Solutions: A Molecular Dynamics Simulation DOI Open Access
Qingwei Xiang,

Xingyu Yu,

Kai Guo

et al.

Materials, Journal Year: 2025, Volume and Issue: 18(8), P. 1752 - 1752

Published: April 11, 2025

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 effects diffusion ions water molecules three distinct surfaces. The results revealed significant differences in capacities Sr2+, NO3−, H2O radial distribution function (RDF), non-bond interaction energy (Eint), mean square displacement (MSD) data indicate that Sr2+ exhibits strongest with (111) surface. This shift from outer-sphere inner-sphere adsorption. strong primarily due increase number prominence non-bridging oxygen atoms

Language: Английский

Understanding the Adsorption Behavior of Different Crystal Surfaces of Manganese Monoxide to Strontium Nitrate Solutions: A Molecular Dynamics Simulation DOI Open Access
Qingwei Xiang,

Xingyu Yu,

Kai Guo

et al.

Materials, Journal Year: 2025, Volume and Issue: 18(8), P. 1752 - 1752

Published: April 11, 2025

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 effects diffusion ions water molecules three distinct surfaces. The results revealed significant differences in capacities Sr2+, NO3−, H2O radial distribution function (RDF), non-bond interaction energy (Eint), mean square displacement (MSD) data indicate that Sr2+ exhibits strongest with (111) surface. This shift from outer-sphere inner-sphere adsorption. strong primarily due increase number prominence non-bridging oxygen atoms

Language: Английский

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