Мақола

Effect of Surface Symmetry on the Dissociative Adsorption of Water on Gallium Oxynitride

G. R. BerdiyorovQatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Qatar Foundation, Doha, QatarAhsanulhaq QurashiCenter of Research Excellence in Nanotechnology, King Fahd University of Petroleum and Minerals, Dhahran, 31261, Saudi ArabiaG. EshonqulovDepartment of Physics, National University of Uzbekistan, Tashkent, UzbekistanF. El-MellouhiQatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Qatar Foundation, Doha, Qatar

The Journal of Physical Chemistry Cjournal2017en

ABI

Аннотация

Recently, gallium oxynitride was shown to be a promising material for photoelectrochemical water-splitting applications. Herein, we perform density functional theory (DFT) calculations to study the effect of surface symmetry and chemistry on the adsorption and dissociation processes of water molecules on spinel type gallium oxonitride (Ga3O3N). We found strong dissociative adsorption of water molecules for both N- and O-rich surfaces with different surface symmetries (i.e., (100), (010), (001), and (111)). In addition, DFT molecular dynamics simulations reveal that water molecules undergo dissociation on all considered Ga3O3N surfaces at room temperature. These interesting findings indicate a promising potential of Ga3O3N for water-splitting applications.

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Мавзулар

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Идентификаторлар

DOI: 10.1021/acs.jpcc.7b03968

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