Document Type
Article
Publication Date
8-10-2023
Abstract
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.
Publication Source (Journal or Book title)
Journal of Physical Chemistry C
First Page
15600
Last Page
15610
Recommended Citation
Zhang, X., Arges, C., & Kumar, R. (2023). Computational Investigations of the Water Structure at the α-Al2O3(0001)-Water Interface. Journal of Physical Chemistry C, 127 (31), 15600-15610. https://doi.org/10.1021/acs.jpcc.3c03243