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Application
of molecular simulation to the design and development of nanoporous materials
We use molecular simulation techniques to design and assess nanoporous materials for different applications. Nanoporous materials are used in a wide variety of
applications ranging from gas storage (e.g. hydrogen or natural gas) to the
separation of gases and liquids (e.g. carbon capture, hydrogen purification
or xylene separation) to catalysis. Molecular
simulation are able to e.g. qualitatively predict the adsorption
equilibrium but more importantly they provide a detailed picture on the
molecular scale which helps understanding how the properties of an
adsorbent or catalyst on the nanoscale influence the
performance of this material. This knowledge can then be incorporated in
the development of materials tailored for specific applications. At the
moment we mainly focus on two different types of materials: metal-organic
frameworks (MOFs) and mesoporous
silicas.
Current research
activities in the group
1. Materials for carbon capture and
storage
Control of CO2 emissions is one of the most important current
technological challenges and carbon capture will play an important role. In our research, we are assessing what role nanoporous materials can play in CCS applications and
what their properties have to be. This research is supported by current national
(EP/G062129/1 “Innovative
Gas Separations for Carbon Capture”, EP/F034520/1 “Carbon
Capture from Power Plant and Atmosphere”) and past European projects
(Fusion “Fundamental studies of transport in inorganic nanostructures”,
DeSANNS “Advanced separation and storage of
carbon dioxide : Design, Synthesis and
Applications of Novel Nanoporous Sorbents”).
Fig: CO2 (red and turquoise) / N2
(blue and green molecules) separation in MCM-41
2. Nanoporous materials for hydrogen purification
Hydrogen is considered a promising alternative
automotive fuel, as the only combustion products are carbon dioxide and
water. In the petrochemical industry, hydrogen is a by-product which can be
found in many process streams and which is sometimes burnt as waste. This
project aims at designing porous MOFs that can
recover and purify hydrogen for industrial gas streams. This EPSRC funded
project (EP/F009208/1) is a collaborative project with Dr Paul Wright and
Prof Russell Morris from the Department of Chemistry at the University of St Andrews. It uses an integrated
approach that combines skills from chemistry and chemical engineering,
including the computer simulation of the synthesis of MOFs
and of their adsorption performance, the actual synthesis of the materials,
and the evaluation of their structure and their performance under
industrially relevant conditions.
3. Catalytic applications of metal-organic
frameworks
This EPSRC funded research (EP/F00754X/1) is a
collaborative project with Dr Sean Bew (UEA) and
Dr Andy Burrows (University
of Bath) and aims to
develop a new series of solid catalysts to produce cyclic compounds using cycloaddition reactions. While the two chemistry groups
involved in this project synthesise the MOF catalysts and subsequently test
their viability for chiral cycloaddition
reactions, we use molecular simulations to predict how these catalysts
could work at a molecular level measure the diffusion and adsorption properties
of the catalysts to find out how the reagents move into the pores and how
the molecules interact with the catalyst.
4. Metal-organic frameworks for industrial
applications
This European project (Macademia) is a
collaborative project led by TOTAL France
with 17 partners from 8 EU countries and South Korea. The research
explores innovative applications of novel metal-organic frameworks (MOF) to
key industrial applications such as gas and liquid separations. The
research in Edinburgh
focuses on the potential of MOFs for industrially
important liquid phase separations (e.g. xylene
separations, recovery of N- and/or S-compounds). Our computational efforts
to assess MOFs and to develop high-throughput
screening will be supported by experimental studies at the University of Leuven, Belgium.
5. Rational Design and Synthesis of
Zeolitic Imidazolate
Frameworks
Nanoporous imidazoles-based MOFs are a new class of MOFs
that combine the advantages of more traditional MOFs
such as high porosity, framework diversity, transition metal centers and tailored linkers with high chemical and
thermal stability. ZIFs with heteroatoms
in the linkers can be produced to provide an even greater level of
complexity in terms of pore composition and structure, thus impacting the
selectivity and multifunctionality of the pores. This
project is a Marie-Curie Intra-European Fellowships that Dr David Fairen holds. He is working on assessing these
materials for industrially important applications using molecular
simulations and experimental techniques and synthesising them in
collaboration with Dr Paul Wright from the University of St Andrews.
Fig: ZIF-20
6. Heterogeneous
catalysis in nanoporous solids
This research area developed from a discipline
hopping project with Dr Karen Wilson from the University of Cardiff (EP/E013236/1)
which aimed at develop green and sustainable catalysts for use in the
liquid phase synthesis of fuels and fine and speciality chemicals. Here, we
look at mesoporous silicas
and investigate the behaviour of grafted catalytically active surface
groups and the interaction of the reactants with them to gain insight into
changes of the catalytic activity by introducing for example extra surface
groups which are not catalytically active.
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