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Updated: Oct 5, 2025
10:52
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
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Pathways for Electron Transfer at MgO-Water Interfaces from Ab Initio Molecular Dynamics
Zhutian Ding1, Zachary K Goldsmith1, Annabella Selloni1
1Department of Chemistry, Princeton University, Princeton, New Jersey 08544, United States.
Journal of the American Chemical Society
|January 21, 2022
Summary
An excess electron at the MgO-water interface localizes to a midgap defect state. Electron transfer primarily forms a surface-localized electron, not a hydrogen radical, explaining MgO
Area of Science:
- Surface science
- Computational chemistry
- Materials science
Background:
- Electron transfer at metal oxide-water interfaces is crucial for catalysis and radiolysis.
- Magnesium oxide (MgO) is a wide band gap oxide with potential applications.
Purpose of the Study:
- Investigate electron transfer dynamics at the MgO-water interface.
- Characterize interfacial electron localization and reaction pathways.
Main Methods:
- Ab initio molecular dynamics simulations using hybrid density functional theory.
- Analysis based on Marcus theory.
Main Results:
- Excess electrons in MgO localize to midgap defect states, similar to hydrated electrons.
- Two electron transfer products observed: surface-localized electron (esurf-) and aqueous hydrogen radical (H•).
- esurf- is the kinetic product due to a lower activation barrier.
Conclusions:
- The kinetic product esurf- explains the limited utility of MgO in water radiolysis.
- The computational framework is applicable to other aqueous, photocatalytic interfaces.
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