CH4716 – Electrochemistry and Computational Chemistry
Lecturers:
Professor M. Buck* and Professor M. Buehl
(*Module Convenor)
Aim:
Building on the students’ basic knowledge of physical chemistry, the module provides a wider perspective of electrochemistry and computational methods.
The part on electrochemistry aims for raising awareness of the significance of this field for science and technology. Equilibrium electrochemistry, the structure of and kinetics at the electrolyte/electrode interface will be covered. Electroanalysis and various types of electrodes will also be discussed.
The computational part will build on the foundations laid in module CH2701 and introduce further aspects of modern computational chemistry related to the electronic structures of atoms and molecules. The goal is to achieve a basic understanding of the underlying approximations made in practical calculations and to appreciate the strengths and weaknesses of the resulting “model chemistries”.
Conductivity, Equilibrium Electrochemistry, and Electrode Kinetics – Professor M. Buck
Duration:
10 hours
Aims:
To develop an understanding of non-ideality of electrolyte solutions and its effect on equilibrium constants, electrolyte solutions and solution conductivity. Learn about the thermodynamics and kinetics of electrochemistry, the structure of the electrode/electrolyte interface, and electrode processes.
Objectives:
1. Conductivity, molar conductivity and ionic mobility in electrolyte solutions.
2. Interactions between species in an electrolyte solution. Debye- Hückel Theory.
3. Nernst equation and its applications. Understanding of the origins of standard electrode potentials and the prediction of spontaneous cell reactions. Learn how the cell potential relates to the Gibbs energy and other thermodynamic parameters.
4. Structure of the electrode/electrolyte interface.
5. Factors determining mass transport in electrochemical reactions. Concentration and potential gradients, and convection.
6. Processes at electrode surfaces. Butler-Volmer equation and its application to electrochemical reactions at an electrode. Techniques to study electrode processes, e.g., cyclic voltammetry.
7. Electrode types, e.g., microelectrode, ion-selective electrode, rotating disc electrode.
Computational Chemistry – Professor M. Buehl
Duration:
10 hours
Aims:
This part of the course will build on the foundations laid in module CH2701 and introduce further aspects of modern computational chemistry related to the electronic structures of atoms and molecules. The goal is to achieve a basic understanding of the underlying approximations made in practical calculations and to appreciate the strengths and weaknesses of the resulting “model chemistries”.
Objectives:
1. To provide an introduction into the Hartree-Fock method and basis sets used with it.
2. To provide an introduction into electron correlation and its approximation through ab initio and density functional methods.
3. To consider applications of computed structures and energies in chemistry.