ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The activation of the (110) TiO2 rutile surface by deposition of alkali 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 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+ cation on the surface is proposed. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 351-357, 1998
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
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