Solid state nuclear magnetic resonance and materials modelling of functional materials
Advancements in the technology of functional materials can be made by developing an in-depth understanding of the material’s structure, and how this relates to its physical properties. Whilst many spectroscopic techniques have been developed to probe the structure of materials over different leng...
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| Format: | Thesis-Doctor of Philosophy |
| Language: | English |
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Nanyang Technological University
2024
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| Online Access: | https://hdl.handle.net/10356/179803 |
| _version_ | 1811694448105488384 |
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| author | Bradley, David George |
| author2 | Lam Yeng Ming |
| author_facet | Lam Yeng Ming Bradley, David George |
| author_sort | Bradley, David George |
| collection | NTU |
| description | Advancements in the technology of functional materials can be made by
developing an in-depth understanding of the material’s structure, and how this
relates to its physical properties. Whilst many spectroscopic techniques have
been developed to probe the structure of materials over different length and
time scales, nuclear magnetic resonance (NMR) offers a wide range of
capabilities for determining the short range structure, dynamics, and
order/disorder related to specific atomic environments. Computational
modelling methods, such as density functional theory (DFT) calculations,
allow for the structure and properties of crystalline materials to be predicted,
and combined with experimental NMR data offers an accurate method for
determining the true short-range structures of a variety of functional
materials.
Organic-inorganic hybrid perovskites (OIHPs) are an exciting new generation
of semiconducting materials with many potential applications, which include
photovoltaic (PV) technologies. Whilst previous studies have predicted that
the formation of H2O intercalated phases is possible in typical 3D and 2D
OIHP systems, little is yet understood of this interaction between H2O and
crystal – a focus of this thesis is developing ways to experimentally detect
H2O intercalated phases using solid state NMR, and to combine NMR results
and DFT calculations to model crystallographic H2O positions and the
interaction between the OIHP and H2O.
MXenes based on the nominal composition Ti3C2Tx, where T represents a
surface termination species, have shown great potential for a variety of
applications including sensors, electrical energy storage, and thermoelectric
materials. These organic-functionalized MXene systems exhibit significantly
different affinities for urea adsorption compared to the theoretically
calculated interactions between isolated amino acid and urea molecules in
aqueous environments. These differences are probed using PXRD, XPS,
FTIR/Raman and solid state 13C MAS NMR techniques, and appear to
emanate from different steric bonding configurations between each amino
acid and the MXene surface thus facilitating different organic-urea
interactions in these regions. |
| first_indexed | 2024-10-01T07:07:44Z |
| format | Thesis-Doctor of Philosophy |
| id | ntu-10356/179803 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T07:07:44Z |
| publishDate | 2024 |
| publisher | Nanyang Technological University |
| record_format | dspace |
| spelling | ntu-10356/1798032024-09-04T07:56:36Z Solid state nuclear magnetic resonance and materials modelling of functional materials Bradley, David George Lam Yeng Ming School of Materials Science and Engineering University of Warwick YMLam@ntu.edu.sg Engineering Materials Advancements in the technology of functional materials can be made by developing an in-depth understanding of the material’s structure, and how this relates to its physical properties. Whilst many spectroscopic techniques have been developed to probe the structure of materials over different length and time scales, nuclear magnetic resonance (NMR) offers a wide range of capabilities for determining the short range structure, dynamics, and order/disorder related to specific atomic environments. Computational modelling methods, such as density functional theory (DFT) calculations, allow for the structure and properties of crystalline materials to be predicted, and combined with experimental NMR data offers an accurate method for determining the true short-range structures of a variety of functional materials. Organic-inorganic hybrid perovskites (OIHPs) are an exciting new generation of semiconducting materials with many potential applications, which include photovoltaic (PV) technologies. Whilst previous studies have predicted that the formation of H2O intercalated phases is possible in typical 3D and 2D OIHP systems, little is yet understood of this interaction between H2O and crystal – a focus of this thesis is developing ways to experimentally detect H2O intercalated phases using solid state NMR, and to combine NMR results and DFT calculations to model crystallographic H2O positions and the interaction between the OIHP and H2O. MXenes based on the nominal composition Ti3C2Tx, where T represents a surface termination species, have shown great potential for a variety of applications including sensors, electrical energy storage, and thermoelectric materials. These organic-functionalized MXene systems exhibit significantly different affinities for urea adsorption compared to the theoretically calculated interactions between isolated amino acid and urea molecules in aqueous environments. These differences are probed using PXRD, XPS, FTIR/Raman and solid state 13C MAS NMR techniques, and appear to emanate from different steric bonding configurations between each amino acid and the MXene surface thus facilitating different organic-urea interactions in these regions. Doctor of Philosophy 2024-08-26T01:37:09Z 2024-08-26T01:37:09Z 2023 Thesis-Doctor of Philosophy Bradley, D. G. (2023). Solid state nuclear magnetic resonance and materials modelling of functional materials. Doctoral thesis, Nanyang Technological University, Singapore. https://hdl.handle.net/10356/179803 https://hdl.handle.net/10356/179803 10.32657/10356/179803 en This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License (CC BY-NC 4.0). application/pdf Nanyang Technological University |
| spellingShingle | Engineering Materials Bradley, David George Solid state nuclear magnetic resonance and materials modelling of functional materials |
| title | Solid state nuclear magnetic resonance and materials modelling of functional materials |
| title_full | Solid state nuclear magnetic resonance and materials modelling of functional materials |
| title_fullStr | Solid state nuclear magnetic resonance and materials modelling of functional materials |
| title_full_unstemmed | Solid state nuclear magnetic resonance and materials modelling of functional materials |
| title_short | Solid state nuclear magnetic resonance and materials modelling of functional materials |
| title_sort | solid state nuclear magnetic resonance and materials modelling of functional materials |
| topic | Engineering Materials |
| url | https://hdl.handle.net/10356/179803 |
| work_keys_str_mv | AT bradleydavidgeorge solidstatenuclearmagneticresonanceandmaterialsmodellingoffunctionalmaterials |