Derek Vigil-Fowler’s research is focused on using a variety of simulation methods to understand the complex and interrelated phenomena that determine electrocatalytic device performance in applications such as water electrolyzers, fuel cells and CO2 electrolyzers. The bulk of his work to date has been on using high-fidelity quantum mechanical methods to compute reaction energetics including the effect of solvation and applied potential, as well as beyond density functional theory electron correlation. Derek has also begun simulations of polymeric systems used in electrocatalytic applications to understand polymers binding to catalyst surfaces, transport of species such as hydroxide through water domains in hydrated polymer membranes, and mesoscale transport through pores in polymer membranes. His overarching focus at present is to bring together the simulation tools at various length and time scales to understand overall electrocatalytic device performance, especially for water electrolysis. 

Multi-scale modeling of electrocatalytic devices

Computational electrocatalysis with GC-DFT and the Random Phase Approximation (RPA)

Electronic structure

Many-body perturbation theory

High performance computing

Machine learning

Staff Scientist, NLR (2017–Present)

Director’s Postdoctoral Fellow, NLR (2015–2017)