![Author ORCID: We display the ORCID iD icon alongside authors names on our website to acknowledge that the ORCiD has been authenticated when entered by the user. To view the users ORCiD record click the icon. [opens in a new tab]](https://chemrxiv.org/engage/assets/public/chemrxiv/images/logos/orcid.png)
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 was 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 spectra and its imaginary component from AIMD results, the structure of interfacial waters as well as the termination of the alumina slab were related to the spectral signatures of vSFG data.
Supplementary materials
Title
Supporting Information
Description
Additional calculations on the frequency of the OH stretching mode under different solvation environments including simulated vSFG spectra of the surface aluminols at the O-terminated alumina-water interfaces and the frequency calculations of the 2D and 3D water at the Al-terminated alumina-water interface.
Actions
