Résumé:
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.
