Linking Structure, Dynamics and Function in Porous Materials
Lead Research Organisation:
Lancaster University
Department Name: Chemistry
Abstract
The overall aim of the proposed research is to develop a methodology for observing dynamics in porous frameworks using NMR. The proposed research is divided into four specific objectives:
1. Synthesis and preliminary characterisation of a set of model porous materials
An initial set of porous materials already described in the literature will be chosen as model materials. Structures will be chosen such that a variety of dynamics will be exhibited. Basic characterisation will by standard methods such as XRD and gas sorption measurements will also be performed.
2. Application of NMR techniques to characterise dynamics within the relevant porous materials
Structural and molecular dynamics will be identified and systematically characterised using NMR spectroscopy. Variable-temperature measurements will enable changes in the dynamics to be observed and the extraction of activation energies. Computational modelling will also be used to calculate NMR parameters for model structures and interpret the experimental data in order to fully characterise the dynamics that are present.
3. Development and applications of new NMR techniques to probe porosity and adsorbate interactions
NMR experiments will be carried out on materials loaded with gas and liquid adsorbates. Liquid loading can be carried out using conventional NMR hardware whereas gas loaded materials will be sealed in small quartz tubes. The selective nature of NMR will enable study of the structure and adsorbate species separately. Magnetisation transfer experiments will enable different species to be correlated via bonding or spatial proximity to answer questions about where in the structure adsorption takes place. Relaxometry measurements will be used to extract surface area information and understand the interactions between the adsorbed species and the framework structure. Experiments carried out at different temperatures or gas pressures will permit the effects of adsorption on dynamics to be explored.
4 Determination of structure-property relationships
Bringing together the information obtained from objectives 1-3, we aim to develop a detailed understanding of structure-property relationships in the relevant porous materials. Key questions we will answer include: Which structural properties favour/inhibit dynamics in framework materials? How do dynamics affect properties such as pore volume and surface area? Do dynamics increase or hinder the uptake of adsorbate species? Do adsorbed species have an effect on framework dynamics, and therefore transport and adsorption?
This project aims to develop a detailed understanding of the links between structure and function in porous materials. Information extracted about links between structure and function in framework materials will provide insight into materials design for specific Johnson Matthey applications such as ammonium adsorption for gas masks, water adsorption for desalination and heatpumps, CO2/N2 gas separations and gas storage.
Importantly, this ultimately provides a strategy for the rational design of porous materials, meaning that they can be tailored to a specific application. This avoids costly and inefficient trial and error procedures that are often employed in the development of new catalysts, gas storage materials etc.
The methodological developments also stand to improve and aid characterisation of porous materials. Developing a very quick and relevant measurement for surface area would be very advantageous compared to existing laborious isotherm methods.
1. Synthesis and preliminary characterisation of a set of model porous materials
An initial set of porous materials already described in the literature will be chosen as model materials. Structures will be chosen such that a variety of dynamics will be exhibited. Basic characterisation will by standard methods such as XRD and gas sorption measurements will also be performed.
2. Application of NMR techniques to characterise dynamics within the relevant porous materials
Structural and molecular dynamics will be identified and systematically characterised using NMR spectroscopy. Variable-temperature measurements will enable changes in the dynamics to be observed and the extraction of activation energies. Computational modelling will also be used to calculate NMR parameters for model structures and interpret the experimental data in order to fully characterise the dynamics that are present.
3. Development and applications of new NMR techniques to probe porosity and adsorbate interactions
NMR experiments will be carried out on materials loaded with gas and liquid adsorbates. Liquid loading can be carried out using conventional NMR hardware whereas gas loaded materials will be sealed in small quartz tubes. The selective nature of NMR will enable study of the structure and adsorbate species separately. Magnetisation transfer experiments will enable different species to be correlated via bonding or spatial proximity to answer questions about where in the structure adsorption takes place. Relaxometry measurements will be used to extract surface area information and understand the interactions between the adsorbed species and the framework structure. Experiments carried out at different temperatures or gas pressures will permit the effects of adsorption on dynamics to be explored.
4 Determination of structure-property relationships
Bringing together the information obtained from objectives 1-3, we aim to develop a detailed understanding of structure-property relationships in the relevant porous materials. Key questions we will answer include: Which structural properties favour/inhibit dynamics in framework materials? How do dynamics affect properties such as pore volume and surface area? Do dynamics increase or hinder the uptake of adsorbate species? Do adsorbed species have an effect on framework dynamics, and therefore transport and adsorption?
This project aims to develop a detailed understanding of the links between structure and function in porous materials. Information extracted about links between structure and function in framework materials will provide insight into materials design for specific Johnson Matthey applications such as ammonium adsorption for gas masks, water adsorption for desalination and heatpumps, CO2/N2 gas separations and gas storage.
Importantly, this ultimately provides a strategy for the rational design of porous materials, meaning that they can be tailored to a specific application. This avoids costly and inefficient trial and error procedures that are often employed in the development of new catalysts, gas storage materials etc.
The methodological developments also stand to improve and aid characterisation of porous materials. Developing a very quick and relevant measurement for surface area would be very advantageous compared to existing laborious isotherm methods.
People |
ORCID iD |
| John Griffin (Primary Supervisor) | |
| Luca Cervini (Student) |
Studentship Projects
| Project Reference | Relationship | Related To | Start | End | Student Name |
|---|---|---|---|---|---|
| EP/P510543/1 | 01/10/2016 | 30/09/2021 | |||
| 1814459 | Studentship | EP/P510543/1 | 01/10/2016 | 30/09/2020 | Luca Cervini |
| Description | I have contributed to the understanding of charging mechanism of charcoal, or activated carbons, which are used in Tesla car batteries for example. My results directly influence how these batteries could be built for better performance, on the level of the material itself. I have provided a new, more relevant, description of the structure of those activated carbons, which allows to predict more easily the charging mechanism after one simple analysis. I have also furthered our understanding of the mechanism by which activated carbons are produced. I have designed a 3D-printed device allowing to perform NMR analyses of charged supercapacitors and shown it's applicability. |
| Exploitation Route | Numerous groups doing research on porous carbons using NMR know how to better interpret the results thanks to my work. |
| Sectors | Agriculture, Food and Drink,Energy,Transport |
| URL | https://www.sciencedirect.com/science/article/pii/S2405829719301941 |