Methods used to model catalyst reactivity at the atomic-scale; application of quantum methods, primarily density functional theory (DFT); kinetic Monte Carlo and microkinetic modeling; using DFT to simulate surface science and catalysis spectroscopy methods. Prereq: 3610 and Chem 4300; or Grad standing; or permission of instructor.
Methods used to model catalyst reactivity at the atomic-scale; application of quantum methods, primarily density functional theory (DFT); kinetic Monte Carlo and microkinetic modeling; using DFT to simulate surface science and catalysis spectroscopy methods. Prereq: 3610 and Chem 4300; or Grad standing; or permission of instructor.
