Computational Investigations of the Water Structure at the α‑Al2O3(0001)–Water Interface

Computational Investigations of the Water Structure at the α‑Al2O3(0001)–Water Interface

The α-Al2O3(0001)–water interface is investigated using ab initio molecular dynamics (AIMD) simulations. The spectral signatures of the vibrational sum frequency generation (vSFG) spectra of OH stretching mode for water molecules at the interface are related to the interfacial water orientation, hyd...

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Veröffentlicht in:Journal of physical chemistry. C 2023-08, Vol.127 (31), p.15600-15610
Hauptverfasser: Zhang, Xiaoliu, Arges, Christopher G., Kumar, Revati
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C: Physical Properties of Materials and Interfaces
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creator Zhang, Xiaoliu
Arges, Christopher G.
Kumar, Revati
description The α-Al2O3(0001)–water interface is investigated using ab initio molecular dynamics (AIMD) simulations. The spectral signatures of the vibrational sum frequency generation (vSFG) spectra of OH stretching mode for water molecules at the interface are related to the interfacial water orientation, hydrogen bond network, and water dissociation process at different water/alumina interfaces. Significant differences are found between alumina surfaces at different hydroxylation levels, namely, Al-terminated and O-terminated α-Al2O3(0001). By calculating the vibrational sum frequency generation spectrum and its imaginary component from AIMD results, the structure of interfacial waters as well as the termination of alumina slab are related to the spectral signatures of vSFG data.
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title Computational Investigations of the Water Structure at the α‑Al2O3(0001)–Water Interface
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