Towards accelerating catalyst discovery: bridging the gap between modeling, experiments, and large-scale integration

Overview

Abstract

Scalable and cost-effective renewable energy storage is urgently needed to address rising energy demands while combating climate change. Electrolysis offers a carbon-free route to convert molecules such as water and carbon dioxide into value-added chemicals and fuels like hydrogen or ethylene. Unfortunately, the progress of electrolysis has been hampered by the slow and resource-intensive nature of the traditional catalyst development process, with a typical lab-to-market timeline of over 20 years. This is primarily due to the sheer size of the material space and the intricate relationship between material properties and performance. In this talk, I will discuss our progress in advancing the discovery of catalysts for green hydrogen production and carbon dioxide conversion, as well as designing novel metalorganic frameworks for direct air capture. I will highlight the pivotal role of robotic and parallel experimentation in enabling high-throughput synthesis and characterization of catalysts. I will also present methods to accelerate discovery by leveraging generalizable machine learning models and DFT simulations to close the gap between computational predictions and laboratory experiments, all the way to scaling up catalysts in large devices.

Brief Biography

Jehad is a postdoctoral researcher at the Fundamental AI Research (FAIR) team at Meta. His interests lie at the intersection of material science, artificial intelligence, and green energy. He employs computational chemistry, high-throughput experimentation, machine learning, and operando characterization to discover novel materials and address the energy challenges posed by climate change.  Jehad was a Vanier doctoral scholar at the University of Toronto working in the Sargent group (2018-2022), where he also co-founded and served as the program director for the Alliance of AI-Accelerated Material Discovery (A3MD) consortium in Toronto (Canada). During his Ph.D. Jehad was a Carbon XPRIZE finalist for successfully scaling up CO2 conversion to value-added products, transferring the technology from the lab to the pilot scale. In 2023, he was recognized as an Emerging Hydrogen Leader by the Canadian Hydrogen Convention and featured in the Grads-to-Watch list by the University of Toronto.  Jehad's scientific contributions have resulted in over 50 peer-reviewed patents and articles in high-impact journals, notably in the Nature Portfolio, Advanced Materials, Matter, Joule, and JACS.