Course Credit:
3
1. Energy Storage materials: (i) Rechargeable Lithium Batteries: Introduction, Overview of computational approaches, Li–ion batteries, Cell voltages and structural phase stability, Li–ion diffusion and defect properties, Surfaces and horphology, Layered cathode materials for Li- ion and Mg-ion batteries. (ii) Hydrogen: Introduction, Computational approach in hydrogen storage research, Chemisorption approach, Physisorption approach, Spillover approach, Kubas-Type approach.
2. Energy Conversion in Solid Oxide Fuel Cells: Introduction, Computational details, Cathode materials and reactions, Surfaces: LaMnO3 and (La,Sr)MnO3 Perovskites, Surface termination, Surface point defects, Oxygen adsorption and diffusion, Rate-determining step of the surface reaction, Bulk properties of multicomponent perovskites, Oxygen vacancy formation and migrarion in (Ba,Sr)(Co,Fe)O3−δ, Disorder and cation rearrangement in (Ba,Sr)(Co,Fe)O3−δ, Defects in (La,Sr)(Co,Fe)O3−δ, Ion transport in electrolytes, Reactions at SOFC anodes.
3. Heterogeneous Catalysis for Energy Conversion: Introduction, Particle size dependence of catalytic reactivity, Activity and selectivity as a function of the metal type, Reactivity as a function of state of the surface, Mechanism of acid catalysis: Single site versus dual site, Basic concepts of heterogeneous catalysis, Surface sensitivity in CH activation, Homolytic activation of CH Bonds, Heterolytic activation of CH bonds, Brønsted acid catalysis, Lewis acid catalysis, Surface sensitivity for the C−C bond formation, Transition metal catalyzed FT reaction, C−C bond formation catalyzed by zeolitic Brønsted acids, Structure and surface composition sensitivity: Oxygen insertion versus CH bond cleavage, Silver-catalyzed ethylene epoxidation, Benzene oxidation by iron-modified zeolite.
4. Solar Energy materials: Introduction, Thin-film photovoltaics, First-Principles methods for electronic excitations, Hedin’s equations and the GW approximation, Hybrid functionals, Bethe–Salpeter Equation, Model Kernels for TDDFT, Examples of Applications, Cu-Based Thin-Film absorbers, Delafossite transparent conductive oxides.
5. Toward the Nanoscale: Introduction, Review of simulation methods, established computational methods, Evolutionary methods, GM methods, Amorphization and recrystallization, Nanoclusters (ZnO, ZnS, MnO2, TiO2) Nanoarchitectures (MnO2) Nanoparticle (Nucleation and Crystallization), Properties of nanoporous materials (MnO2, TiO2 ZnS and ZnO).
Text Books
1. Computational Approaches to Energy Materials, Aron Walsh, Alexey A. Sokol, C. Richard and A. Catlow, John Wiley & Sons, Ltd, 2013.
2. Introduction to Fuel Cell Technology, Chris Rayment and Scott Sherwin, Department of Aerospace and Mechanical Engineering, University of Notre Dame, USA, 2003.