Theoretical studies on adsorption of small molecules on TiO2 anatase surfaces
Titanium dioxide is one of the most intensely studied metal oxides due to its application in many industrial ﬁelds, such as photocatalysis, heterogeneous catalysis and gas sensor applications functional coatings in self-cleaning, antifogging and optoelectronic . Titanium dioxide (TiO2) has received much attention as a well-known photocatalytic material for the photogeneration of hydrogen from water and the remediation of organic pollutants. The most applications of TiO2 use the anatase rather than the rutile form, because the anatase form appears more catalytically active . Therefore its structures and surfaces have been widely studied.