Computational modelling of structure and catalytic properties of silica-supported group VI transition metal oxide species
Authors:
- Jarosław Handzlik
Abstract
Chromium, molybdenum and tungsten oxides supported on amorphous silica are catalysts for many reactions, including large-scale industrial processes. Although these systems have been extensively studied for many years, there are still a few unresolved issues, concerning mainly the nature of the active sites and mechanisms of their formation. Computational studies, using cluster or periodic models to represent the catalyst surface, are helpful in interpretation of spectroscopic data and can provide complementary information about the catalytic process. In this chapter, such computational works on CrOx/SiO2, MoOx/SiO2 and WOx/SiO2 systems are presented. It is seen that coordination environment of the transition metal, determined also by local surface properties, is a key factor influencing catalytic activity of the surface metal species. This results in complex structure–activity relationships. While a great progress has been achieved in modelling of these systems, from simple clusters to advanced periodic slabs, theoretical determination of complex reaction mechanisms using surface models with representative distribution of metal sites is still a challenge for computational catalysis.
- Record ID
- CUT5eb8e5b101d24f6f903e01f9ec38007f
- Publication type
- Publication categories
- ; ;
- Author
- Pages
- 315-344
- Other elements of collation
- rys.; Bibliografia (na s.) - 338-344; Bibliografia (liczba pozycji) - 128; Oznaczenie streszczenia - Abstr.
- Book
- Broclawik Ewa, Ewa Broclawik Borowski Tomasz, Tomasz Borowski Radoń Mariusz Mariusz Radoń (eds.): Transition metals in coordination environments : computational chemistry and catalysis viewpoints, Challenges and Advances in Computational Chemistry and Physics, no. 29, 2019, Cham, Springer, Springer, ISBN 978-3-030-11714-6 (eBook)
- Keywords in English
- chromium oxide, molybdenum oxide, tungsten oxide, cluster model, periodic model
- DOI
- DOI:10.1007/978-3-030-11714-6_11 Opening in a new tab
- URL
- https://link.springer.com/book/10.1007/978-3-030-11714-6 Opening in a new tab
- Language
- eng (en) English
- Score (nominal)
- 20
- Uniform Resource Identifier
- https://cris.pk.edu.pl/info/article/CUT5eb8e5b101d24f6f903e01f9ec38007f/
- URN
urn:pkr-prod:CUT5eb8e5b101d24f6f903e01f9ec38007f
* presented citation count is obtained through Internet information analysis, and it is close to the number calculated by the Publish or PerishOpening in a new tab system.