Electrochemistry and Computational Chemistry

Properties of electrochemical energy devices- Discharge plot, Ragone plot, measure of battery performance, charging and discharging of batteries, electrochemical capacitors as energy storage device, storage density, energy density.

Classical Batteries- (i) Lead Acid (ii) Nickel –Cadmium (iii) Zinc – Manganese dioxide

Modern Batteries- (i) Zinc- Air (ii) Nickel – Metal Hydride (iii) Lithium Battery (iv) Lithium ion Battery.

Electrochemical corrosion of metals, thermodynamics and stability of metals, potential–pH (or Pourbaix) diagrams, uses and abuses, corrosion current and corrosion potential- Evans diagram.

Measurement of corrosion rate- weight loss method and electrochemical method.

Inhibition of corrosion- cathodic and anodic protection (i) by addition of substances to the electrolytic environment (ii) by charging corroding metal from external source, organic inhibition: Fuller story, green inhibitors.

Passivation- nature of the passive layer, structure of the passive film, methods of passivation, depassivation, localized corrosion.

Electrochemical generators (Fuel Cells)- efficiency, kinetics of fuel cell reactions, types of fuel cells- alkaline fuel cell, phosphoric acid fuel cell, high temperature fuel cell, solid polymer electrolyte fuel cell, direct MeOH fuel cell, molten carbonate fuel cell, solid oxide fuel cell, applications of fuel cells.  

Energy options: Hydrogen economy, introduction, hydrogen production, hydrogen transmission, storage and distribution, hydrogen fueled equipment, local electricity production from hydrogen, hazards and safety aspects of hydrogen.

Scope of Computational Chemistry, Born-Oppenheimer approximation, Restricted and Unrestricted Hartree-Fock. Density Functional Theory: the Hohenberg - Kohn theorems, formulation of density functional theory, the Kohn-Sham equations, Exchange-Correlation Functional, Local Density Approximation, Generalized Gradient Approximation, Hybrid Density Functional Methods.

Definition of Basis set, Slater and Gaussian Type Orbitals, Minimal, Double-zeta, Split-valence, Corevalence, Pople style basis sets, Polarization and Diffuse Functions, Calculation of Basis Functions for suitable examples.

Essential Linux Commands. Pseudopotentials in Quantum Espresso. Structure of a program in Quantum Espresso: Symbolizing lattice types, Cell parameters, Atomic Species, Atomic positions, Irreducible Brillouin zone sampling, k-point sampling and other parameters. A sample PW scf code. Self consistent solution of Schrödinger equation. Total energy, Various contributions to total energy, convergence tests for ecut-wfc, ecut-rho and k-points. Structure-stability considerations. Energy lattice constant Diagram and Equation of state.