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

Xiaoliu Zhang; Christopher G Arges; Revati Kumar

doi:10.1021/acs.jpcc.3c03243

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

J Phys Chem C Nanomater Interfaces. 2023 Jul 27;127(31):15600-15610. doi: 10.1021/acs.jpcc.3c03243. eCollection 2023 Aug 10.

Authors

Xiaoliu Zhang¹, Christopher G Arges², Revati Kumar¹

Affiliations

¹ Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803-1804, United States.
² Department of Chemical Engineering, Pennsylvania State University, University Park, Pennsylvania 16802, United States.

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.