Structure of Isolated Molybdenum(VI) and Molybdenum(IV) Oxide Species on Silica: Periodic and Cluster DFT Studies

• Published in: Journal of physical chemistry. C Vol. 116; no. 9; pp. 5571 - 5584
• Main Authors: Handzlik, Jarosław, Ogonowski, Jan
• Format: Journal Article
• Language: English
• Published: Columbus, OH American Chemical Society 08.03.2012
• Subjects: Condensed matter: structure, mechanical and thermal properties; Exact sciences and technology; Inorganic compounds; Physics; Structure of solids and liquids; crystallography; Structure of specific crystalline solids; Local structure; Vibrational modes; Density functional method; Atomic structure; Cluster model; Molybdenum; Silica; Optimization

The structure of monomeric molybdenum oxide species on silica is still a subject under debate. In this work, a large number of advanced silica models are used to study molybdena–silica system with density functional theory. The calculated relative energies of the monooxo and dioxo Mo­(VI) species de...