Density functional theory (DFT) has emerged as an attractive tool for computational study of chemical reactions. DFT calculations of heterogeneous reactions on catalyst surfaces can provide insights about the reactivity and mechanisms, and can potentially allow in silico screening and design of catalysts.

In this course, a theoretical and practical introduction to computational techniques for studying chemical reaction kinetics will be presented. While the primary focus will be on DFT calculations, molecular dynamics (MD) techniques will also be discussed as they allow for explicit inclusion of thermal and coverage effects.

The course will illustrate the application of these techniques to the study of surface-catalyzed reactions by considering the steam reforming of alcohols (to generate hydrogen) on catalyst surfaces as a representative case.

The participants will be introduced to the calculation of adsorption energies of molecules on surfaces, identification of transition states, reaction pathways and estimation of reaction rates. The open source quantum chemistry software CP2K will be used for demonstrating all the computational methods as well as for the hands-on tutorial sessions.

Topics Covered

  • Catalysis and Kinetics: Basic Concepts and Theory
  • Microkinetic Modeling
  • Basic Linux commands, Listing directories, Opening files, Installing software, Running software from command line, Basic scripting
  • Density Functional Theory (DFT)
  • Local density approximation, Generalized gradient approximation, Hybrid functionals, Geometry optimization
  • DFT calculations using the CP2K software package
  • Setting up basic DFT calculations
  • Molecular Dynamics
  • Applications: DFT calculations in catalysis, Reforming reactions
  • Reforming reaction of metal catalysts: Binding energy, Reaction pathway, Transition states
  • Ab initio molecular dynamics using CP2K and Reforming reaction of metal catalysts


The registration fees are as follows:

  • Participants from abroad : US $500
  • Industry/ Research Organizations: Rs. 15000
  • Student: Rs. 1000 (Refundable subject to joining the course)
  • Faculty: Rs. 5000

For registration, click here.


For any queries, contact

  • Phone: 0361 2582274, 0361 2582275
  • E-mail: amitkumar@iitg.ac.in, rkupadhyay@iitg.ac.in
For any further information, visit the website here

Comment via Wordpress

Please enter your comment!
Please enter your name here