JUL-NOV 2019
CA6520
CA5340 Computational Methods in Catalysis

The broad objective of the course is to enable students to set up and perform basic DFT simulations while making appropriate choices of the methods and parameters, for the desired reaction systems. The course will cover essential background on the computational methods and include hands on sessions (wherever possible) to use GAUSSIAN and Quantum Espresso programs for these DFT simulations.

 The course contents are as below

 Part 1 Introduction to computational catalysis

  • Introduction to Atomistic modelling: capabilities and limitations
  • Potential energy surface, stationary points, saddle points
  • Transition state theory, rate constant, kinetics
  • Theoretical evolution: Schrodinger equation, Hartree-Fock theory, Born-Oppenheimer approximation, Density Functional Theory
  • DFT functionals: LDA, GGAs, Hybrids, MetaGGA, hierarchy of functionals and Jacobs ladder

Part 2 DFT calculations for isolated molecules and molecular/homogeneous catalysis

  • Atom centred basis sets: introduction, literature discussion and on making choices
  • Hands on sessions using Gaussian program (subject to HPC availability)

Part 3: Periodic DFT calculations for heterogeneous catalysis

  • Reciprocal space, K points, plane wave basis sets, ultrasoft pseudopotentials/ Projector Augmented Wave (PAW) method
  • Heterogeneous catalysts: fundamentals
    • Metals/metal oxides: crystal structure, surface exposures and active sites,
    • Adsorption and bonding to metals, d-band theory
  • Making surface models/slabs
  • Hands on sessions using Quantum Espresso (subject to HPC availability)

Part 4: Applications of computational catalysis for reaction engineering and catalyst design/screening

  • First principles microkinetic modelling (discussion)
  • Scaling relations in catalysis (adsorption and transition state scaling), Bronsted-Evans-Polanyi relations (literature discussion)
  • Sabatier principle and activity-selectivity maps (literature discussion)