Simulations of Water Adsorption and Dissociation on Cubic Yttria (110)
Aulia Sukma Hutama, Lala Adetia Marlina, Widya Purnamasari, Karna Wijaya

Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Bulaksumur, Yogyakarta 55281, Indonesia

Abstract

A study on the interaction of water on the surface of \(\alpha\)-Y\(_2\)O\(_3\) (110) has been carried out based on molecular dynamics simulations using the SCC-DFTB method. The purpose of this study is to determine the interactions that occur in the \(\alpha\)-Y\(_2\)O\(_3\) (110)-H\(_2\)O structure and the structure formed upon molecular dynamics simulation. In this study, structural modeling was conducted for \(\alpha\)-Y\(_2\)O\(_3\) and \(\alpha\)-Y\(_2\)O\(_3\) (110). The molecular dynamics simulation of \(\alpha\)-Y\(_2\)O\(_3\) (110)-H\(_2\)O was carried out for 120 ps at a temperature of 298.15 K. The algorithm used was the Velocity Verlet algorithm with the Nose-Hoover thermostat temperature control. The \(\alpha\)-Y\(_2\)O\(_3\) (110) surface was reactive to the presence of water molecules. Water molecules were adsorbed on the surface \(\alpha\)-Y\(_2\)O\(_3\) (110) through the Y-OH\(_2\) bonding. Some of the Y-OH\(_2\) dissociated to form Y-OH\(^-\), and >OH\(^+\). Molecular dynamics simulation with SCC-DFTB can be used to study the interactions between water molecules and the \(\alpha\)-Y\(_2\)O\(_3\) (110) surface.

Keywords: SCC-DFTB, MD

Topic: Physical & Theoretical Chemistry