Metal-titanium dioxide model systems

Intercalation of cations into a framework of titanium dioxide is a process of wide interest. This is due to the electrochromic properties associated with the process (a clear blue coloration results from the intercalation) and to the system s charge storage capabilities (facilitated by the reversibility of the process) and thus the potential application in rocking-chair batteries. We have studied alkali-metal intercalation and ion diffusion in the Ti02 anatase and spinel crystals by theoretical methods ranging from condensed-phase ab initio to semiempirical computations [65, 66]. Structure relaxation, electron-density distribution, electron transfer, diffusion paths and activation energies of the ion intercalation process were modeled. 

James, R. 0. and Healy, T. W. Adsorption of hydrolyzable metal ions at the oxide-water interface. I. Cobalt (II) adsorption on silicon dioxide and titanium dioxide as model systems II. Charge reversal of silicon dioxide and titanium dioxide colloids by adsorbed cobalt (II), lanthanum (III) and thorium (IV) as model systems III. 

In spite of the fact that it is unsuitable for efficient photoelectrolysis, titanium dioxide continues to attract considerable attention as a model oxide system. Attempts to dope the oxide with transition metals have met with little success, and it is clear that care must be taken to distinguish between the introduction of localized and delocalized states (see references 99 and 100). The electrochemical properties of single-crystal rutile are still being characterized in... 

Titanium dioxide (in rutile and anatase structures) is the most investigated crystalline system in the surface science of metal oxides. The review article [783] summarizes the results of experimental and theoretical studies of titanium dioxide (bulk and surface) made up to 2002 inclusive. The information about calculations of the surface reconstruction, surface defects and growth of metals on Ti02 is also included. The results of the later theoretical studies of rntHe surfaces can be found in [784-795] and references therein. In the majority of the calculations the slab model was used for the study of periodic surface structures. 

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