The Wexler Group is focused on theoretical innovation for renewable energy and environmental applications, with an emphasis on the development of computational methods for the more realistic modeling of interfacial phenomena in heterogeneous electrocatalysis, solar energy conversion, and ferroelectric environmental energy harvesting.
Solving these challenges in catalysis, solar power, and transduction will require improvements in the way that surfaces are currently modeled, which can be achieved via next-generation multiscale methods for ab initio thermodynamics that combine our expertise in first-principles quantum mechanics calculations (for obtaining electronic precision), Monte Carlo (MC) and molecular dynamics simulations (for establishing macroscopic understanding), and data science/ML (for extracting insights). More broadly, our research can be subdivided into four distinct directions that address these challenges from different angles:
1. To develop state-of-the-art computational techniques for the realistic modeling of surfaces
2. To provide fundamental understanding and design principles for sustainable H2 production and CO2 conversion
3. To improve solar-cell efficiency via chemical modification and interfacial engineering
4. To create efficient ML tools for the accurate simulation and rational design of ferroelectric energy harvesters