Combined experimental and theoretical investigation of new materials
| Thesis title in Czech: | Kombinované experimentální a teoretické studium nových materiálů |
|---|---|
| Thesis title in English: | Combined experimental and theoretical investigation of new materials |
| Key words: | Solid-state NMR, density functional theory, molecular dynamics, operando investigation, zeolites, catalysis |
| English key words: | Solid-state NMR, density functional theory, molecular dynamics, operando investigation, zeolites, catalysis |
| Academic year of topic announcement: | 2021/2022 |
| Thesis type: | dissertation |
| Thesis language: | angličtina |
| Department: | Department of Physical and Macromolecular Chemistry (31-260) |
| Supervisor: | Christopher James Heard, Ph.D. |
| Author: | hidden - assigned and confirmed by the Study Dept. |
| Date of registration: | 13.10.2021 |
| Date of assignment: | 13.10.2021 |
| Confirmed by Study dept. on: | 13.10.2021 |
| Advisors: | doc. RNDr. Lukáš Grajciar, Ph.D. |
| Dr. rer. nat. Andreas Erlebach | |
| Guidelines |
| Molecular Dynamics Solid-State Physics Electronic Structure of Complex Molecular Systems |
| References |
| Levin: Quantum Chemistry Koch-Holthuasen: A Chemist's Guide to DFT Cejka-Morris-Nachtigall: Zeolites in Catalysis: Properties and Applications |
| Preliminary scope of work |
| 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) |
| Preliminary scope of work in English |
| 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) |