Molybdenum oxide-based catalysts are active and selective in many catalytic reactions. The catalytic properties of such catalysts strongly depend on acid-base properties of catalysts surfaces, which determine the strength of surface-substrate interactions and facilitate the desorption of products from the surface. MoOX systems are particularly good examples for studying the role of different electronic and geometric factors on catalytic properties of the system due to the richness of surface active sites. This richness results from the possibility of different coordination number and oxidation states of Mo and O ions as well as geometrical and chemical environment of surface sites.

For theoretical description ab initio density functional theory (StoBe code) is applied. First, the nucleophilic properties of differently coordinated surface O atoms, which are present at pure (010)MoO₃ surface are discussed. In the next step the results of the creation of local mono- and di-vacancy of O type are studied. In addition, process of surface re-oxidation that leads to the formation of very active surface oxygen species is also investigated. Further, metal reduction states (MoO₃, MoO₂) are studied in order to examine their influence on electronic parameters of oxygen sites. The influence of the additional atoms (Mn, Co) on chemical properties of active sites is examined by the comparison of the electronic structure of cobalt and manganese molybdates (CoMoO₄, MnMoO₄) with the pure Mo-O (MoO₃) system.

• Legal notice:
  

  Copyright (c) Pielaszek Research, all rights reserved.
  The above materials, including auxiliary resources, are subject to Publisher's copyright and the Author(s) intellectual rights. Without limiting Author(s) rights under respective Copyright Transfer Agreement, no part of the above documents may be reproduced without the express written permission of Pielaszek Research, the Publisher. Express permission from the Author(s) is required to use the above materials for academic purposes, such as lectures or scientific presentations.
  In every case, proper references including Author(s) name(s) and URL of this webpage: https://science24.com/paper/7555 must be provided.