Electrically conductive metal-organic frameworks and porous coordination polymers for energy storage

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Metal-organic frameworks (MOFs) are intrinsically porous extended solids formed by coordination bonding between organic ligands and geometry-directing metal ion clusters. Since the inception of the field in the late 1990s, these materials have been investigated extensively for applications in gas storage, separations, and catalysis because of their high porosity and chemical tunability. However, high electrical conductivity is rare in MOFs, even though this property would enable diverse sustainable technologies in charge (energy) storage and electrocatalysis, among others. Indeed, the electronic properties of MOFs have received comparatively less attention than their physical MOF properties until recently, driven by renewed commitments to global sustainable energy agenda. This PhD project specifically aims to demonstrate the enhanced benefit of three-dimensional or globally conjugated channel designs to afford extensive electrical conductivity pathways within organic hybrid porous coordination polymers (PCPs) like MOFs for novel energy storage.The PhD student will set out to design, prepare and computationally model electrically-conductive MOFs comprising electrochemically active organic linkers arranged around a metal site to form three-dimensionally shaped channels for fast ion and charge carrier movement. Computational models will allow the student to visualise global conjugation pathways and identify which ones may dominate MOF conductive properties. These models will be corroborated and refined by comparison to fundamental experimental and energy device data obtained from MOF candidates being synthesised in the laboratory. Advanced materials microscopy, thermal analysis and electrochemical techniques will allow the student to develop very clear relationships between atomic-level structural modifications and bulk-scale material properties of the MOF with a view to establishing rational design principles for the general class of 3D conjugated PCPs. The most promising products will be integrated into rechargeable lithium-ion batteries and other electrochemical devices, raising the possibility for technological innovation in the sustainable energy area from York.