Water adsorption on rutile titanium dioxide (110): Theoretical study of the effect of surface oxygen vacancies and water flux in the steady state case

Abstract

The aim purpose of the present work is highlighting the impact of surface oxygen vacancies and H2O flux on the behavior of water adsorption at the rutile titanium dioxide (110). Therefore, a theoretical model, based on molecular and dissociation mechanisms at different surface atomic sites, was formulated in a system of partial differential coupled equations. The proposed model used to study, in an atomic scale, this complex phenomenon of adsorption governed by several factors including surface vacancies defects and water flux. The findings of the solution of the system of equations in the steady state case, presented in this paper, strongly indicated that the rate coverage of surface oxygen vacancies has an important role in the dissociation of H2O as well as the flux which is a key factor in the behavior of water adsorption on the TiO2 (110) and the rate coverage of OH groups.