Titanium oxides, surface aspects

A review of First Principles simulation of oxide surhices is presented, focussing on the interplay between atomic-scale structure and reactivity. Practical aspects of the First Principles method are outlined choice of functional, role of pseudopotential, size of basis, estimation of bulk and surface energies and inclusion of the chemical potential of an ambient. The suitability of various surface models is discussed in terms of planarity, polarity, lateral reconstruction and vertical thickness. These density functional calculations can aid in the interpretation of STM images, as the simulated images for the rutile (110) surface illustrate. Non-stoichiometric reconstructions of this titanium oxide surface are discussed, as well as those of ruthenium oxide, vanadium oxide, silver oxide and alumina (corundum). This demonstrates the link between structure and reactivity in vacuum versus an oxygen-rich atmosphere. This link is also evident for interaction with water, where a survey of relevant ab initio computational work on the reactivity of oxide surfaces is presented. 

Surface Aspects of Hydrogen Photogeneration on Titanium Oxides... 

Yuan, Z.Y., Su, B.L., 2004. Titanium oxide nanotubes, nanofibers and nanowires. Colloids and Surfaces A-Physicochemical and Engineering Aspects 241, 173—183. 

Augustynski J (1988) Aspects of Photo-Electrochemical and Surface Behaviour of Titanium (IV) Oxide. 69 1-61... 

Augustynski, J. Aspects of Photo-Electrochemical and Surface Behavior of Titanium(lV) Oxide. Vol. 69, pp. 1-61. 

Augustynski J. Aspects of photo-electrochemical and surface behaviour of titanium (IV) oxide. Struct Bond 1988 69 1-61. 

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