GIAN Course on Density Functional Theory 2018
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.
The registration fees are as follows:
Dr. Amit Kumar,
contact no: 0361 2582274,
Dr. Rajesh K. Upadhyay,
contact no: 0361 2582275,