Development of conductive two-dimensional metal-organic frameworks (MOFs) for electrocatalytic applications

Project description

Metal-organic frameworks (MOFs), are a class of nanoporous, hybrid inorganic-organic crystalline solids, and consist of metal ions linked to organic linkers by coordination bonds which can self-assemble to form crystalline materials with stable nanoporosity. Unlike other nanomaterials, the unparalleled synthetic and chemical tunability of MOFs enables the formation of various pore sizes, guest-host interactions, and other physicochemical behaviour. This high degree of modularity opens doors to potential applications in electrocatalysis. However, in order to take full advantage of the potential of MOFs, it is desirable to design MOF structures that delicately balance the electronic conductivity and porosity of these porous materials, which typically follow an inverse relationship.

This project aims to develop conductive 2D MOFs for electrocatalytic water splitting applications, such as oxygen evolution reaction (OER) and hydrogen evolution reaction (HER). This will be accomplished by optimization of the MOF building blocks conducted with systematic mathematical modelling and theoretical simulation. The MOF synthesis would be carried out using wet-chemistry methods. The conductivity of the 2D MOFs would be measured as a function of temperature and magnetic field in a cryogenic probe station/ variable temperature cryostat, in order to gain information about the conduction mechanism. Theoretical modelling using Density functional theory (DFT) will be performed on the crystal structure of the MOF within the plane-wave pseudo-potential Quantum Espresso code.

The project would then enable to us to gauge the intrinsic relationships between synthesis method, metal centers, organic ligands, and physicochemical properties, especially the conductivity as well as the relationship between the conductivity and the electrocatalytic performance.

Outcomes

1. Synthesis of well-defined 2D MOFs with controlled size, shape, and porosity.
2. Detailed understanding of fundamentals of charge transport in conductive 2D MOFs, which would be an important step in furthering MOF design as well as to allow this class of materials to be exploited in optoelectronic applications.
3. Estimation of charge transport parameters of 2D MOFs using first-principles calculations.
4. Fabrication of electrocatalytic devices using the optimised conductive 2D MOFs.

Essential capabilities

Nanomaterials synthesis, nanomaterials characterization, electrochemistry, data organization and paper writing.

Desireable capabilities

Theoretical simulations, device fabrication.

Expected qualifications (Course/Degrees etc.)

B. Sc./B.E. or M. Sc./ME.