Materials Square for Catalyst

This is a hands-on course file for “Catalyst” classes using Materials Square.
The curriculum is designed for use in Catalytic materials courses utilizing DFT simulations.

It consists of 5 educational content modules.

The list of computational exercises is as follows:

  • [Lab.1] Surface Structures/ Surface Energies
  • [Lab.2] Electronic Structure depend on number of layers
  • [Lab.3] Oxygen Reduction Reaction
  • [Lab.4] CO2 Reduction Reaction
  • [Lab.5] Nitrogen Reduction Reaction

MatSQ_for_class_Catalyst.pdf (25.5 MB)