Table of Contents

  1. Wexler Group Research
  2. Surface Phase Diagrams
  3. Solar Thermochemical Hydrogen Production
  4. Nanocrystal Synthesis
  5. Computing Resources


Wexler Group Research

As the damages associated with climate change intensify in the coming years, it will become increasingly important for educators and researchers to focus on sustainable energy and environmental remediation. Computational materials chemistry has the potential to revolutionize the industries responsible for these damages by alleviating their reliance on fossil fuels, precious metals, and toxic elements. Inspired by this potential, the Wexler group’s research centers around solving grand challenges in energy and environment by designing and developing next-generation technologies for water splitting, CO2 utilization, solar energy conversion, and environmental energy harvesting. More specifically, we aim, through theoretical innovations and experimental collaborations, to answer questions like

  • “Can we design materials for hydrogen production that are active and stable in extreme environments?”
  • “How do precursors influence crystal structure and composition during the synthesis of nanocrystals?”
  • “Which properties govern the performance of ferroelectric energy harvesters for the Internet of Things?”
  • “How can we overcome selectivity-conversion limits for the electrochemical CO2 reduction reaction?”
  • “What factors limit solar-cell efficiency, and how can we control them?”

Answering these questions in catalysis, solar power, and transduction will require improvements in the way that materials interfaces are currently modeled, which can be achieved via next-generation computational methods for statistical thermodynamics that combine my expertise in first-principles quantum mechanics calculations, Monte Carlo simulations, data science, and machine learning. More broadly, the Wexler group’s research can be subdivided into four distinct visions that address these challenges from different angles:

  1. To develop state-of-the-art computational techniques for the realistic modeling of materials interfaces
  2. To provide fundamental understanding and design principles for sustainable H2 production and controllable CO2 conversion
  3. To create efficient interatomic potentials for the accurate simulation and rational design of ferroelectric energy harvesters
  4. To improve solar-cell efficiency via chemical modification and interfacial engineering

Surface Phase Diagrams

Solar Thermochemical Hydrogen Production

Nanocrystal Synthesis

Computing Resources

Argonne Leadership Computing Facility

Argonne Leadership Computing Facility

Theta
Architecture = Intel-Cray XC40
Speed = 11.7 petaflops
Processor per node = 64-core, 1.3-GHz Intel Xeon Phi 7230
Nodes = 4,392
Cores = 281,088
Memory = 843 TB
High-bandwidth memory = 70 TB
Interconnect = Aries network with Dragonfly topology