Educational Outreach
Development of Computational Teaching Tool for Catalyst Design and Testing
Through an ongoing collaboration between Prof. Hensley (Stevens Institute of Technology) and Ms. Shum (Baruch College Campus High School), we have developed a graphical user interface (GUI) and lesson plan that engages high school students in scientific inquiry for the design of new catalytic processes for renewable energy applications. The example application here is hydrogen oxidation, which can be used as a power source via hydrogen fuel cells.
Using results from her ongoing research, Prof. Hensley developed a regression model that can predict key atomic-scale energies in the hydrogen oxidation reaction from five catalyst properties (i.e. electronegativity, electron valence, average electron orbital energy [i.e. d-band center], oxophilicity, and work function). These atomic-scale energies are then combined with kinetic models to predict (1) the concentration and spatial distribution of key surface species over a model nanoparticle surface and (2) the catalyst performance (i.e. log₁₀[turnover rate of water formation]).
Based on her expertise as a high school chemistry teacher and research-based discussions with Prof. Hensley, Ms. Shum has developed a lesson plan that immerses students in the scientific process of designing a new catalytic process. After an introduction to the relevant topics (i.e. hydrogen fuel cells, heterogeneous catalysts, etc.), the students form teams and develop their own research question. They subsequently design an experiment that utilizes the GUI developed here to test their research question. Overall, this approach gives the students direct, hands-on experience in the process of scientific inquiry as well as demonstrates how chemistry can be applied to develop more sustainable technologies for their future.
A snapshot of the computational catalyst design GUI developed by the Hensley Research Group at Stevens Institute of Technology. Students input values for a range of catalyst properties and reaction conditions. The GUI outputs the resulting catalyst performance, as well as surface fraction plots and the average fraction for the key reaction intermediates (i.e. H*, O*, and OH*) over the catalyst surface. The surface fraction plots show a 2D projection of the fractional concentration of key reaction intermediates over a 3D catalyst nanoparticle modeled as the tip of a paraboloid, where the yellow (purple) color indicates a fractional concentration of one (zero). As a 3D catalyst nanoparticle is composed of numerous different surface geometries that influence the chemical reaction energies and kinetics, these surface fraction plots show how the catalyst surface geometry influences the nanoscale location and distribution of key reaction intermediates over the model nanoparticles. Thus, our GUI provides not just macroscale information (i.e. catalyst performance), but also enables students to explore and visualize the effect of catalyst properties and reaction conditions on the nanoscale concentrations and distributions of key reaction intermediates over nanoparticle surfaces.