کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9594482 | 1507963 | 2005 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Reaction of surface hydroxyl groups with VO4H3 on anatase surfaces
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Reaction of surface hydroxyl groups with VO4H3 on anatase surfaces Reaction of surface hydroxyl groups with VO4H3 on anatase surfaces](/preview/png/9594482.png)
چکیده انگلیسی
The reaction of surface hydroxyl groups with adsorbed VO4H3 on TiO2-anatase surfaces was investigated by means of the semiempirical molecular orbital method MSINDO. The (1Â 0Â 1), (0Â 0Â 1) and (1Â 0Â 0) surfaces of anatase were considered. They were modeled by appropriate two-dimensional cyclic clusters of TiO2. Stable structures of VO4H3 species on the (1Â 0Â 1), (0Â 0Â 1) and (1Â 0Â 0) surfaces were obtained by Born-Oppenheimer molecular dynamics simulations at 300Â K and 600Â K. The reaction of the hydrated vanadia species with the surface hydroxyl groups was studied using metadynamics techniques. It was found that the reaction between these species is only favorable on the (1Â 0Â 0) surface. In consequence the formation of hydrated polymeric chains (VO4H)n should take place on this surface.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 596, Issues 1â3, 10 December 2005, Pages 108-116
Journal: Surface Science - Volume 596, Issues 1â3, 10 December 2005, Pages 108-116
نویسندگان
Karl Jug, Nisanth N. Nair, Thomas Bredow,