CLL726
| CLL726 | |
|---|---|
| Molecular Modeling of Catalytic Reactions | |
| Credits | 3 |
| Structure | 3-0-0 |
| Pre-requisites | CLL222 |
| Overlaps | |
CLL726 : Molecular Modeling of Catalytic Reactions
[edit]Sabatier principle. Catalytic cycle, transition state theory. Ensemble effect, defect sites, cluster size effects, metal-support interactions, structural effects, quantum size effects, electron transfer effects. BrØnsted-Evans-Polanyi relations. Reactivity of transition-metal surfaces, quantum chemistry of chemical bond, bonding to transition metals, chemisorption. Kinetics of elementary steps (adsorption, desorption and surface reactions). Reaction on uniform and non-uniform surfaces. Structure-sensitive and non-sensitive reactions on metals. Electronic structure methods, potential energy surface, Born–Oppenheimer approximation, Hartree-Fock theory, self-consistent field, Kohn-Sham Density Functional Theory, Bloch's theorem and plane wave basis set, exchange-correlation functionals, pseudo-potential. Search for transition state, dimer method, nudged elastic band method, density of states. Catalysis by metals, oxides, sulfides and zeolites. Aqueous phase heterogeneous catalysis and electrocatalysis.