Cation-Controlled Gating for Selective Gas Adsorption over Adaptable Zeolites
Lead Research Organisation:
University of Bath
Department Name: Chemical Engineering
Abstract
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People |
ORCID iD |
| Tina Duren (Principal Investigator) |
Publications
Thomas Alexander
(2019)
Gas Separation Exploiting Molecular Trapdoors in Small Pore Zeolites
| Description | Cation gating has been observed experimentally i small pore zeolites such as zeolite RHO. In cation gating a cation acts as a gate keeper by sitting in the window of the zeolite thus blocking access unless it comes in contact with a strongly interacting guest molecule such as CO2 which can move the cation out of the way. Due to the very short time scales involved this phenomenon could not be observed directly and the exact mechanism was unknown. Using computer simulation, we have elucidated a complex interplay between two cations and a single CO2 molecule as well as a very different diffusion behaviour of CO2 through unoccupied window. Furthermore, our simulations have shown that the gas diffusion rates can be tuned but adjusting the Si to Al ratio in the zeolite framework and by the choice of cation. |
| Exploitation Route | Elucidating the diffusion mechanism and showing to what extent it can be tuned provides the basis for others to exploit the cation-gating for applications including the separation of small molecules and purification of gas streams. |
| Sectors | Chemicals,Energy,Manufacturing, including Industrial Biotechology |
| Description | The impact of this work is recorded against grant ref EP/N032942/1 |
| Description | Quantifying the Dynamic Response in Metal-Organic Frameworks (MOFs): A Platform for Tuning Chemical Space in Porous Materials |
| Amount | £381,278 (GBP) |
| Funding ID | EP/T034130/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 11/2020 |
| End | 11/2023 |
| Description | Chemistry / University of Edinburgh |
| Organisation | University of Edinburgh |
| Department | School of Chemistry |
| Country | United Kingdom |
| Sector | Academic/University |
| PI Contribution | Provided input from classical simulations to ab initio simulations |
| Collaborator Contribution | Provided ab initio results and expertise complementing our classical simulations on promising materials. |
| Impact | No published outcome yet |
| Start Year | 2012 |
| Description | Chemstry / University of St Andrews |
| Organisation | University of St Andrews |
| Department | School of Chemistry St Andrews |
| Country | United Kingdom |
| Sector | Academic/University |
| PI Contribution | Modelled structures, diffusion and equilibrium adsorption in materials suggested by Chemistry / St Andrews |
| Collaborator Contribution | Suggested promising materials for modelling, provided experimental data to validate the simulations, and provided chemical insight to the phenomena observed. |
| Impact | No publications yet |
| Description | St Andrews Science Festival |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | Regional |
| Primary Audience | Public/other audiences |
| Results and Impact | A team from the project (St Andrews, Bath and Edinburgh University) successfully entered a suggested hands-on activity for the St Andrews Science Discovery Day, to engage with the public on the research area of the project, namely the structure and applications of novel zeolite adsorbents in carbon capture. The exhibition stall comprised two stalls, one an activity based stall (microscopes/models/videos) on the structure of zeolites and their uptake of carbon dioxide, the second a custom-made demonstrator unit for carbon capture from a power plant, brought by van up from Edinburgh University for the day. Over 1200 members of the public attended the event, and the staff and PhD students presenting were kept very busy demonstrating, continuously, for 6 hours. All age groups engaged with the stalls, from primary school children - and their parents - looking through microscopes for the first time, through secondary school children aware of the atomic structure of matter, to adults, understanding materials and the subject of carbon capture. The activities were received very positively and enthusiastically, and were an excellent training in public engagement for the post-docs and staff on the project who were involved |
| Year(s) Of Engagement Activity | 2019 |
| URL | https://events.st-andrews.ac.uk/events/science-discovery-day-2019/ |