Strained Molecules and Doped Oxides for Enhanced Electrocatalysis: A Computational Lens

Speaker

Charles Musgrave

Kreamer Postdoctoral Fellow, Northwestern University

About This Talk

Catalysis driven by renewable electricity is central to the global energy transition. Quantum mechanics-based computational methods offer atomic-level insight into electrocatalyst function, enabling rational design and accelerated discovery. In this talk, Musgrave will present several studies where the integration of computation and experiment enabled the prediction, observation, and explanation of enhanced electrocatalytic behavior. He will first introduce the concept of using single-walled carbon nanotubes (SWCNTs) to impose nanoscale strain on molecular catalysts. Using phthalocyanines (CoPc and FePc) as model systems, he will show that SWCNT-induced strain profoundly modifies catalytic performance, extending CO₂ reduction beyond CO to methanol and enhancing oxygen reduction through strain-accelerated electron transfer. Finally, Musgrave will explore doped ruthenium oxides for stable oxygen evolution in acidic environments. Through combined computational and experimental analysis, he will show that dopants modulate dissolution chemistry while leaving the oxygen-evolving mechanism intact, effectively decoupling activity from stability. Leveraging this principle, he will design a new oxide catalyst that achieves both high activity and durability.

About the Speaker

Charles B. Musgrave III is the Kreamer Postdoctoral Fellow at Northwestern University, where he works with Professor Ted Sargent on the computational discovery of transformative materials for green hydrogen production and perovskite solar cells. He earned his BS in chemical engineering from the University of Colorado Boulder and his PhD in applied physics from the California Institute of Technology under the supervision of Professor William A. Goddard III. His graduate research focused on sustainability-driven materials discovery, spanning electrocatalysis and carbon capture. His work has appeared in leading journals including Nature Catalysis, Nature Energy, and JACS. At Northwestern’s Trienens Institute for Sustainability and Energy, he also helps facilitate partnerships between industry and faculty to co-develop scientifically rigorous and industrially relevant renewable energy technologies.