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Hydration structure of flat and stepped MgO surfaces.
Zhutian Ding1, Annabella Selloni1
1Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.
The Journal of Chemical Physics
|March 23, 2021
Summary
Water molecules interacting with magnesium oxide (MgO) surfaces form a dense layer with significant dissociation. Metastable hydroxyl groups form above the surface, driven by MgO's basicity, impacting particle growth and catalysis.
Area of Science:
- Surface Science
- Computational Chemistry
- Physical Chemistry
Background:
- Magnesium oxide (MgO) surfaces play a crucial role in various chemical and physical processes.
- Understanding the interaction of water with MgO is essential for fields like catalysis and materials science.
Purpose of the Study:
- To investigate the solvation structure of flat and stepped MgO(001) surfaces in liquid water.
- To elucidate the mechanisms of water adsorption and dissociation at the MgO-water interface.
Main Methods:
- Ab initio molecular dynamics (AIMD) simulations.
- Utilizing a hybrid density functional with dispersion corrections for accurate electronic structure calculations.
Main Results:
- A densely packed first water layer with both intact and dissociated molecules was observed.
- Water dissociation fractions exceeded 20% on flat and 30% on stepped MgO surfaces.
- Metastable hydroxyl (OH) groups were identified above the first layer, oriented perpendicular to the interface.
Conclusions:
- The strong basicity of the MgO surface drives significant water dissociation and the formation of interfacial OH species.
- These findings are relevant for understanding MgO nanoparticle morphology, growth, and heterogeneous catalysis.
