Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9610600 | Catalysis Today | 2005 | 13 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Catalysis
Authors
Renata Tokarz-Sobieraj, MaÅgorzata Witko, Robert GryboÅ,