کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
56040 | 47070 | 2011 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Generation of defects on oxide supports by doping with metals and their role in oxygen activation
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
کاتالیزور
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Generation of defects on oxide supports by doping with metals and their role in oxygen activation Generation of defects on oxide supports by doping with metals and their role in oxygen activation](/preview/png/56040.png)
چکیده انگلیسی
Doping of anatase TiO2 with Au and Fe has been investigated using DFT methods. The geometry distortion, charge and spin density distribution in the lattice and oxygen vacancy formation energies calculated for the Au- and Fe-doped materials are compared with those of undoped titania, and the influence of the dopant atom on the way of interaction and activation of molecular O2 on oxygen vacancy defects in reduced surfaces is analyzed in detail. An enhanced oxidation activity is expected for Fe-doped TiO2.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Catalysis Today - Volume 169, Issue 1, 1 July 2011, Pages 52–59
Journal: Catalysis Today - Volume 169, Issue 1, 1 July 2011, Pages 52–59
نویسندگان
Mercedes Boronat, Avelino Corma,