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First principles study of Na adsorption on TiO2 (110) surface

✍ Scribed by M. A. San Miguel; C. J. Calzado; Javier Fernández Sanz

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
220 KB
Volume
70
Category
Article
ISSN
0020-7608

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✦ Synopsis

The activation of the 110 TiO rutile surface by deposition of alkali 2 metal atoms has been the subject of some recent experimental studies. These results indicate a reduction of the surface when sodium atoms are deposited on it. In the present work, this process has been studied by means of ab initio embedded cluster calculations combined with molecular dynamics simulations. Several surface sites have been considered and our calculations show that reduction occurs selectively on fivefold coordinated titanium atoms. Geometry optimization of a representative Na-surface clusters leads to a structure in which the Na atom is symmetrically coordinated to three Ž . oxygen atoms two protruded and one basal in excellent agreement with models proposed from experimental data. A mechanism for the adsorption process in which a long-distance electron transfer from atomic Na toward a fivefold coordinated surface titanium atom followed by physisorption of the Na q cation on the surface is proposed.

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