Study of Molecules Adsorption onto Solid Surface

Abstract

The adsorption of water on rutile TiO2 (110) surface controls many chemical processes encountered in nature and industry. The key features of liquid-solid interfaces are the high mobility and often reactivity of the H2O molecules and the structural control provided by the solid species. There are several theoretical and experimental techniques of interest to elucidate the dynamics of water on surfaces. However, in this dissertation, we apply mathematical modelling methods to study these interactions: First, we investigated the behaviour of H2O molecules attached on the surface in case of stopping the incoming H2O flux before equilibrium, and we show how H2O behave under various temperature values and the initial coverage of H2O affected. Another point was to study the impact of oxygen vacancies and the amount of H2O flux in the dynamics of water on the rutile (110) surface, in the case of steady state, to control and enhance the production of OH. Our results clearly indicate that temperature, oxygen vacancies, the coverage of H2O adsorbed on surface and H2O flux have a marked effect on the dynamics of water, and it must be taken into account and controlled to achieve the desired applications. Besides, we are comparing the simple H2O molecules behaviour and complex adsorption of bio-molecules like bovine serum albumin (BSA) proteins on TiO2 surface, where the results demonstrated that the sticking of proteins on surface is accompanied by the expulsion of the adsorbed water and this overbalance to the hydrophobic core inside of the proteins particles which can affect its structure. Controlling the production of OH is very important in technology applications such as self-cleaning, especially in the purification and decomposition of water besides the splitting of water as well as in biotechnology.