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Computational Investigations of the Water Structure at the α-Al(2)O(3)(0001)–Water Interface

[Image: see text] The α-Al(2)O(3)(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...

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Detalles Bibliográficos
Autores principales: Zhang, Xiaoliu, Arges, Christopher G., Kumar, Revati
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10428097/
https://www.ncbi.nlm.nih.gov/pubmed/37593231
http://dx.doi.org/10.1021/acs.jpcc.3c03243
Descripción
Sumario:[Image: see text] The α-Al(2)O(3)(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-Al(2)O(3)(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.