Seminar: Farnaz Shakib

The Simons Center for Computational Physical Chemistry at NYU regularly hosts visiting scholars to discuss their work.  Join us on December 16 for a presentation by Farnaz Shakib of the New Jersey Institute of Technology:

Two-dimensional electrically conductive metal-organic frameworks: Challenges and opportunities

Abstract
2-Dimensional (2D) metal-organic frameworks (MOFs) are a new class of multifunctional low-dimensional materials whereextended layers of tetra-coordinated metal nodes with electron-rich -conjugated organic linkers stacked via van der Waals interactions. With two possible electron transport pathways along the intra- and inter-layer directions, 2D MOFs offer electrical conductivity on top of other known properties of MOFs, which include permanent porosity and exceptionally high surface area, promising unprecedented breakthroughs in producing high-performance and cost-effective materials for batteries, semiconductors, and supercapacitors. To make progress toward these applications, theoretical and computational tools have been utilized to unravel structure−electronic property relationships, identify frameworks with tailored electronic properties, and develop design criteria for novel 2D MOFs yet to be experimentally synthesized and characterized. However, such studies are still in their infancy, hampered by various factors, including the high computational cost of simulating these complex extended materials composed of hundreds of atoms. In this talk, I will summarize and discuss our group’s efforts in mapping out the structure-property-function relationship of 2D MOFs while also deliberating present and future research on big data analysis and machine learning (ML) for novel materials discovery. I will introduce the flexible nature of 2D layers of these electrically conductive (EC) MOFs and discuss how it affects their thermodynamic stability, electrically conductive nature, and catalytic reactivity. This will encompass demonstrating the agreement between accurate but expensive ab initio molecular dynamics (AIMD) simulations with affordable molecular dynamics (MD) simulations based on our ab initio-parametrized force fields (AIFFs) as well as developed high-dimensional neural network potentials (NNPs). I will also introduce our EC-MOF Database, the only database dedicated to 2D MOFs, which provides not only the crystal structure information but also the electronic properties of 1,057 structures, calculated at the periodic Density Functional Theory (DFT) level. I will also discuss the application of ML techniques to utilize the EC-MOF Database in property predictions in a high-throughput manner.

All Simons Center seminars are held in Waverly 540.  Refreshments will be served at 10:15, and the seminar begins promptly at 10:30 AM ET.      

Or join via Zoom:  https://nyu.zoom.us/j/99318701420?pwd=eGVvSzlKWFRlV0ZldnJJbjhYVUtEQT09