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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

This summary is machine-generated.

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.

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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.