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Electrostatic potential calculations on crystalline TiO2: The surface reducibility of rutile and anatase

✍ Scribed by J. Ivoning; R.A. van Santen*

Publisher: Elsevier Science
Year: 1983
Tongue: English
Weight: 569 KB
Volume: 101
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(83)87030-4

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✦ Synopsis

From calculations of the electrostatic potential at the most densely packed rutile (110) and anatase (001) crystal faces. greater reducibility of the coordinatively unsaturated Ti4' _ Ions at the rutile surface than at the anatase surface is predicted. Consequently, the intrinsic hewis acidity of coordinatively unsaturated Ti?' -Ions at the (110) face of rutile is larger than that of the T14+ ions at the anatase face. Thii may relate to some esperimentaily observed differences in catalytic activity between rutile and anatase. * 1 counts the number of layers. start@ from the surface (Z = 0). See also figs. 1,2 and 3.

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