A Structure-Based Predictive Model for Br?nsted Acid Catalyzed Reactions
Provider: Grantová agentura ČR
Programme: Standardní projekty
Implementation period: 01.01.19 - 31.12.21
Workplace:
Fakulta chemicko-technologická - Katedra fyzikální chemie
Investigator: Bulánek RomanTeam member: Čičmanec Pavel | Pozdílková Eva
Description:
Protonic zeolites with Br?nsted acid sites play crucial role in the oil refining, petrochemistry, and fine chemical production. Despite the intensive use of these materials as acid catalysts since the 1960s, the significant diversity of their catalytic activities is not fully understood yet. To improve the catalytic properties of existing catalysts as well as to perform the efficient and targeted development of new materials designed for specific catalytic applications, it is necessary to understand key factors controlling catalytic performances of these materials. The main goal of this project is to develop a structure-based predictive model for Br?nsted acid catalyzed reactions allowing the assessment of the material catalytic properties in the particular reaction from its framework structure and composition. To achieve this goal, contemporary computational chemistry methods for accurate periodic calculations will be combined with experimental determination of catalytic activities and parameters of probe molecules interaction with Br?nsted acid sites.
Protonic zeolites with Br?nsted acid sites play crucial role in the oil refining, petrochemistry, and fine chemical production. Despite the intensive use of these materials as acid catalysts since the 1960s, the significant diversity of their catalytic activities is not fully understood yet. To improve the catalytic properties of existing catalysts as well as to perform the efficient and targeted development of new materials designed for specific catalytic applications, it is necessary to understand key factors controlling catalytic performances of these materials. The main goal of this project is to develop a structure-based predictive model for Br?nsted acid catalyzed reactions allowing the assessment of the material catalytic properties in the particular reaction from its framework structure and composition. To achieve this goal, contemporary computational chemistry methods for accurate periodic calculations will be combined with experimental determination of catalytic activities and parameters of probe molecules interaction with Br?nsted acid sites.
