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                    Density Functional Theory for Heterogeneous Catalysis
                    MHRD Scheme on Global Initiative of Academic Networks
In Association with
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Global Initiative of Academic Networks

Density Functional Theory for Heterogeneous Catalysis | MHRD Scheme on Global Initiative of Academic Networks (GIAN)


Catalysis in general, and heterogeneous catalysis in particular, is critical to most industrial processes, including the manufacturing of fine, specialty, petro and agro chemicals, pharmaceuticals, cosmetics, foods, and polymers. Catalysis is also central to the generation of clean energy and to the protection of the environment. At present, catalysts are used in over 80% of all chemical industrial processes, contribute directly or indirectly to ~35% of the world’s GDP. Foundation of catalysis depends on chemical kinetics which is a science studying the reaction rates of chemical reactions, taking into account their reaction mechanism. Improved kinetic models could be developed when atomic processes on surfaces and the identification and characterization of surface species become available. In the present GIAN course, the status in the development of an understanding of surface chemistry will be discussed from a theoretical and computational perspective.

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 course aims at proposing comprehensive studies on computational approach of chemical kinetic modelling through quantum chemical and molecular mechanics model. The course will present the application of different techniques, namely density functional theory (DFT) with advanced molecular dynamics (MD) techniques, to deduce the reaction mechanism. The course will introduce the basics of these techniques with practical applications which will be illustrated with the sessions on CP2K open source software package. The course is aimed at the general audience including chemists, physicists, chemical, mechanical and biochemical engineers. A key objective and the expected outcome of the course is to raise the level of participants' knowledge about computational approaches to understand catalytic activity for chemical transformations, through theory and software package sessions, so that they will be able to use the methods for their own applications and research.

News & Updates
Lectures, Tutorials on first 5 days and examination on last day
10 hours Lectures and 6.0 hours Tutorials

Important Dates
Duration:August 06, 2018- August 11, 2018

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