Combined experimental and theoretical investigation of new materials
| Název práce v češtině: | Kombinované experimentální a teoretické studium nových materiálů |
|---|---|
| Název v anglickém jazyce: | Combined experimental and theoretical investigation of new materials |
| Klíčová slova: | Solid-state NMR, density functional theory, molecular dynamics, operando investigation, zeolites, catalysis |
| Klíčová slova anglicky: | Solid-state NMR, density functional theory, molecular dynamics, operando investigation, zeolites, catalysis |
| Akademický rok vypsání: | 2021/2022 |
| Typ práce: | disertační práce |
| Jazyk práce: | angličtina |
| Ústav: | Katedra fyzikální a makromol. chemie (31-260) |
| Vedoucí / školitel: | Christopher James Heard, Ph.D. |
| Řešitel: | skrytý - zadáno a potvrzeno stud. odd. |
| Datum přihlášení: | 13.10.2021 |
| Datum zadání: | 13.10.2021 |
| Datum potvrzení stud. oddělením: | 13.10.2021 |
| Konzultanti: | doc. RNDr. Lukáš Grajciar, Ph.D. |
| Dr. rer. nat. Andreas Erlebach | |
| Zásady pro vypracování |
| Molecular Dynamics Solid-State Physics Electronic Structure of Complex Molecular Systems |
| Seznam odborné literatury |
| Levin: Quantum Chemistry Koch-Holthuasen: A Chemist's Guide to DFT Cejka-Morris-Nachtigall: Zeolites in Catalysis: Properties and Applications |
| Předběžná náplň práce |
| Zeolites are some of the most important industrial chemicals known. For the last 60 years zeolites have been prepared using crystallisation techniques but in the last few years a collaboration between St Andrews and the Charles University in Prague has produced an entirely new method of manufacturing zeolites. This new process, called the assembly-disassembly-organisation-reassembly (ADOR) method,1,2 is significantly different from traditional zeolite synthesis and can produce materials that were previously thought to be ‘unfeasible’,3 opening up many new opportunities that were not possible before.4 While the invention of the ADOR process is a major step forward in zeolite materials science, real challenges still remain in our quest to fully understand the complex chemical reactions that occur at the atomic scale during the process itself. In this Global PhD project (cotutele, double-degree PhD) we will look to understand the disassembly process using two different approaches – computational simulation and in situ spectroscopy. The student in this project will spend half their time at the Charles University in Prague learning and applying ab initio molecular dynamics approaches to understand the mechanism of ADOR process. The other half of the project will be spent at the University of St Andrews learning and applying experimental spectroscopic techniques to the process while it is occurring (in situ). The combination of experimental and computational techniques is a powerful approach to modern chemical sciences and this project will take advantage of the various skills at the partner institutions: Nachtigall at the Charles University has computational expertise that is not available at St Andrews,5,6 and Morris at St Andrews University have complementary experimental skills that are not available in Prague. 1. Roth, W.J., et al. A family of zeolites with controlled pore size prepared using a top-down method. Nature Chem.5, 628 (2013) 2. Morris, R.E. and Cejka, J. Exploiting chemically selective weakness in solids as a route to new porous materials Nature Chem.7, 381 (2015) 3. Mazur, M., et al. Synthesis of 'unfeasible' zeolites. Nature Chem.8, 58-62 (2016) 4. Morris, S.A. et al. In situ solid-state NMR and XRD studies of the ADOR process and the intriguing structure of zeolite IPC-6 Nature Chem.9, 1012-1018 (2017) 5. Heard, C.J., et al. Towards operando computational modeling in heterogeneous catalysis, Chem. Soc. Rev.47, 8307-8348 (2018) 6. Heard, C.J., et al. Fast Room Temperature Lability of Aluminosilicate Zeolites, Nature Commun. 10, 4690 (2019) |
| Předběžná náplň práce v anglickém jazyce |
| Zeolites are some of the most important industrial chemicals known. For the last 60 years zeolites have been prepared using crystallisation techniques but in the last few years a collaboration between St Andrews and the Charles University in Prague has produced an entirely new method of manufacturing zeolites. This new process, called the assembly-disassembly-organisation-reassembly (ADOR) method,1,2 is significantly different from traditional zeolite synthesis and can produce materials that were previously thought to be ‘unfeasible’,3 opening up many new opportunities that were not possible before.4 While the invention of the ADOR process is a major step forward in zeolite materials science, real challenges still remain in our quest to fully understand the complex chemical reactions that occur at the atomic scale during the process itself. In this Global PhD project (cotutele, double-degree PhD) we will look to understand the disassembly process using two different approaches – computational simulation and in situ spectroscopy. The student in this project will spend half their time at the Charles University in Prague learning and applying ab initio molecular dynamics approaches to understand the mechanism of ADOR process. The other half of the project will be spent at the University of St Andrews learning and applying experimental spectroscopic techniques to the process while it is occurring (in situ). The combination of experimental and computational techniques is a powerful approach to modern chemical sciences and this project will take advantage of the various skills at the partner institutions: Nachtigall at the Charles University has computational expertise that is not available at St Andrews,5,6 and Morris at St Andrews University have complementary experimental skills that are not available in Prague. 1. Roth, W.J., et al. A family of zeolites with controlled pore size prepared using a top-down method. Nature Chem.5, 628 (2013) 2. Morris, R.E. and Cejka, J. Exploiting chemically selective weakness in solids as a route to new porous materials Nature Chem.7, 381 (2015) 3. Mazur, M., et al. Synthesis of 'unfeasible' zeolites. Nature Chem.8, 58-62 (2016) 4. Morris, S.A. et al. In situ solid-state NMR and XRD studies of the ADOR process and the intriguing structure of zeolite IPC-6 Nature Chem.9, 1012-1018 (2017) 5. Heard, C.J., et al. Towards operando computational modeling in heterogeneous catalysis, Chem. Soc. Rev.47, 8307-8348 (2018) 6. Heard, C.J., et al. Fast Room Temperature Lability of Aluminosilicate Zeolites, Nature Commun. 10, 4690 (2019) |