Farnaz Shakib
New Jersey Institute of Technology, NJ·Chemistry
Coordination polymers and metal-organic frameworks (MOFs) are crystals built from metal atoms linked by organic molecules. Because their parts can be swapped, chemists can tune them, and they can contain huge numbers of tiny pores.
- Fields
Chemistry
Materials Science
Engineering
- Topics
metal-organic frameworks
electrically conductive MOFs
coordination polymers
- Grants
- 2 known grants, through Aug 2027
What they work on
- Build a database of electrically conductive, magnetically bi-stable coordination polymers by inserting conjugated pillar ligands into conductive frameworks from the EC-MOF/Phase I database, using the group's CrySP Python package and density functional theory (DFT).
- Train machine learning models on DFT-calculated structures to predict electrical conductivity, carrier mobility and magnetic properties, bypassing costly calculations to pick the best spin-crossover candidates.
- Synthesize top candidates by precipitation or liquid-phase epitaxy, characterize their structure and spin-crossover behavior, and feed the results back to refine the machine learning models.
- Create an expandable database of electrically conductive MOFs with an automated structure-building tool and screen it at high throughput for structural and electrical properties suited to lithium-sulfur battery cathodes.
- Simulate how sulfur (S8) and lithium polysulfides are held inside conductive MOF pores and move at the electrode-electrolyte interface, using advanced molecular dynamics, to assess resistance to sulfur shuttling.
More about the research
The two projects use computer screening, guided by electronic-structure calculations and simulation, to design such materials for two uses: electronic switches and sensors, and better battery electrodes. Both rely on CrySP, the group's own Crystal Structure Producer Python package, which builds large libraries of hypothetical crystal structures automatically.
Why it matters
Conductive, switchable magnetic materials could serve in nanoscale electronic switches, temperature and pressure sensors, high-density memory and quantum information devices. Better MOF cathodes could help overcome sulfur shuttling in lithium-sulfur batteries, which use earth-abundant sulfur and could support cleaner energy storage. Faster screening with machine learning could shorten the search for such materials.
Known grants
From NIH and NSF research grants. Labs often have other funding we can't see.
Collaborative Research: CDS&E: Computational Exploration of Electrically Conductive Metal-Organic Frameworks as Cathode Materials in Lithium-Sulfur Batteries
NSF · Sep 2023 – Aug 2027
CDS&E: Inverse Design of Electrically Conductive and Magnetically Bi-stable Coordination Polymers
NSF · Jul 2024 – Jun 2027
Closest labs
Md Mahbubul Islam
Wayne State University, MI·Materials Science·Early-career
Predict how structure relates to catalytic activity for single-atom catalysts on nitride MXenes and transition metal oxides in Mg-CO2 batteries, using density functional theory combined with machine learning.
Lan Li
Boise State University, ID·Materials Science
Generate dye structure-property datasets using density functional theory (DFT) and time-dependent DFT, which simulate molecules and their light-excited states.
James Penner-Hahn
University of Michigan, MI·Chemistry
Clarify reaction mechanisms in sulfur composite cathodes that use the garnet solid electrolyte LLZO, using model systems, electroanalytical techniques, and in operando and ex-situ X-ray analyses that track chemistry during and after battery operation.
The school
New Jersey Institute of Technology: 12 labs on PI Pages, $172M a year on research, 74 research doctorates a year.
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