3.0

Average Course Rating

This course will survey many of the techniques used to design catalysts and adsorbents using theory and atomistic simulations applicable to both computational and experimental students. The techniques covered include Density Functional Theory (DFT), Monte Carlo, Molecular Dynamics, and Microkinetic Modeling. Linear free energy relationships, Bronsted-Evans-Polanyi relationships, entropy scaling relationships, and new data-science approaches will be used to describe how optimal catalysts/adsorbents can be designed from atomistic simulations.