Credits: 3 (3-0-0)
Prerequisites: CLL222
Description
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.
Prerequisite Tree
flowchart TD
CLL726-130[CLL726]
CLL222-130 --> CLL122-130[CLL122]
CLL726-130 --> CLL222-130[CLL222]
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