کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9610600 47212 2005 13 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Reduction and re-oxidation of molybdena and vanadia: DFT cluster model studies
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی کاتالیزور
پیش نمایش صفحه اول مقاله
Reduction and re-oxidation of molybdena and vanadia: DFT cluster model studies
چکیده انگلیسی
Catalytic properties of oxide-based catalysts strongly depend on the mobility and reactivity of surface oxygen as well as on oxide ability to provide oxygen as a reactant and its facility to undergo re-oxidation process. To understand the whole process one of the most important information concerns energetics of creation and annihilation of surface oxygen vacancies. In order to obtain such data theoretical calculations by means of DFT method are carried out. Catalytic activity of different surface species that contain oxygen (surface O centers, surface OH and H2O groups, adsorbed O2) in MoO3 and V2O5 systems are examined using cluster model. In addition, tendency towards an aggregation of surface oxygen vacancies is studied.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Catalysis Today - Volume 99, Issues 1–2, 15 January 2005, Pages 241-253
نویسندگان
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