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Synthesis of novel zeolite materials and their application in catalysis
Veselý, Ondřej ; Přech, Jan (advisor) ; Zima, Vítězslav (referee) ; Hronec, Mlan (referee)
Zeolites are crystalline microporous tectosilicates with acidic properties. The pore sizes of molecular dimensions restrict molecules from entering/exiting the pores based on the molecule size and geometry, or formation of certain (bulky) transition states within the pores. Accordingly, zeolites have become vital industrial catalysts, adsorbents and ion-exchangers. Zeolites are commonly synthesised by hydrothermal crystallization. However, this method provides only limited control over their crystal structure, morphology, or location of active sites within the framework. Some of these limitations can be overcome using an alternative synthetic method; the Assembly-Disassembly-Organisation- Reassembly (ADOR). The ADOR transforms a parent (germanosilicate) zeolite into a layered precursor and subsequently uses the layers as building blocks for a new zeolite framework. We aimed to develop methodology to control the crystal morphology of germanosilicate zeolite UTL (Assembly), determine the mechanism of the UTL hydrolysis (Disassembly), and to reconstruct the parent UTL zeolite from the ICP-1P layered material (Organisation and Reassembly) since the traditional ADOR yields zeolites of smaller channel size but the parent UTL. We found the UTL crystal morphology progressively varies the Si/Ge molar ratio...
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Dynamic Processes in Porous Nanomaterials: Adsorption and Diffusion
Trachta, Michal ; Bludský, Ota (advisor) ; Heard, Christopher James (referee) ; Čičmanec, Pavel (referee)
Dynamical processes in porous nanomaterials (adsorption, diffusion, separation) play a significant role in many industrial applications. Modeling of these applications theoretically provides atomistic details of adsorption and diffusion phenomena - information that is often difficult to obtain using contemporary experimental methods. Theory may thus provide a deeper insight into these processes, e.g., explaining the mechanisms and assisting in the search for new materials suited for a specific application through material screening. In this work, the dynamical processes in porous materials were investigated by means of force field and ab initio modeling. On a set of relevant simulation data, two particular problems related to the modeling of such processes are thoroughly addressed: (i) the sensitivity of the results to material geometry, and (ii) the accuracy of the potential energy surface description. Regarding the structure description, the reliability of theoretically-predicted structures is still limited, despite the significant increase in computational power and algorithm development. The drawbacks of individual methods are identified; even state-of-the-art density functional theory approaches suffer from inaccuracies, e.g., due to an imbalance between the semi-local (GGA) functional and...
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