MSc Chemistry

X-ray diffraction and crystallography (7 lectures and 2 workshops):
- Crystallography
- Theory and application of single-crystal X-ray diffraction;
- Powder X-ray diffraction.
Structure and Properties of Inorganic Extended Crystalline Solids (7 lectures and 2 workshops):
- Crystal structures, their descriptions and common inorganic extended crystalline solids;
- Influence of bonding type and non-bonding electrons on the structures and properties of inorganic solids;
- Metallic bonding, band theory and electronic conduction in inorganic crystalline solids;
- Defects, non-stoichiometry and ionic conduction in inorganic crystalline solids;
- Simultaneous electronic and ionic conduction in the same inorganic crystalline solid.
Surfaces, Interfaces and Catalysis (7 lectures and 2 workshops)
- Basic structure and properties of solid surfaces (surface structures for elements and compounds, surface coordination numbers, adsorbates, surface reconstructions);
- Surface reactivity (electronic structure of surfaces, bonding to surfaces, physisorption and chemisorption, mechanisms of surface reactions, thermodynamics at surfaces);
- Surface kinetics (rates of adsorption and desorption, equilibrium coverage, simple isotherms, competing reactions);
- Liquid surfaces (surface tension, adsorption & surface activity, Gibbs adsorption isotherm & surface pressure, surfactants and micelles);
- Heterogenous catalysis (catalytic mechanisms, examples of specific reactions, interpretation in terms of basic principles);
- Introductory surface analysis (available methods, measurement of surface structure, determination of elemental composition and identification of important adsorbed species).
 

On successful completion of the course students should be able to:

Apply knowledge of solid state structures and diffraction-based techniques to solve simple diffraction problems and rationalise the structure and physical properties of inorganic extended crystalline solids.

Describe the physical and electronic structure of the solid surfaces of elements and simple compounds and use this to explain and evaluate chemical bonding and mechanisms on solid surfaces.

Select and apply suitable techniques for the measurement and interpretation of data in solid-state systems.
 

Seeing Molecules:
i. Diffraction and how crystallography takes advantage of the principle of diffraction.
ii. The crystal, the unit cell and the 14 different Bravais lattices.
iii. Identifying the symmetry of a unit cell from its metric parameters.
iv. The Bragg equation and how its components relate to X-ray diffraction from a crystal.
v. The relationship between crystallographic planes, Miller indices and the reciprocal lattice.
vi. The asymmetric unit and how it relates to the structure of a crystal.
vii. Identify which systematic absences relate to which symmetry operations and determine the space group of a unit cell from its systematic absences. 
viii. Atomic scattering factors and how the intensity of a reflection and its phase relates to atomic positions within a unit cell.
ix. How to overcome the phase problem in solving crystal structures and the principles of crystal structure refinement.
Structure and Properties of Inorganic Extended Crystalline Solids
(i) Description of crystal structures of inorganic crystalline extended solid compounds in terms of unit cells, close packing of spheres and space-filling polyhedral;
(ii) Understand the structure of metals & simple inorganic compounds including NaCl, TiO2, CdCl2, CaF2, ZnS, CsCl, spinels and perovskites;
(iii) Counting the number of atoms in a unit cell;
(iv) Structural characteristics of ionically, covalently or partially covalent bound inorganic crystalline extended solids and structure prediction;
(v) Use of ionic radii to predict structures and determine the lattice energy of ionic compounds;
(vi) Effect of d and lower period s electrons on ionic radii, interstitial site preferences and structure of inorganic crystalline extended solids;
(vii) Chemical approach to bands and electronic conductivity in elemental and inorganic solids;
(viii) Differentiation of metals, intrinsic & extrinsic n-/ p- type semiconductors and insulators in terms of electronic conductivity, band structure and the effect of temperature on electronic conductivity;
(ix) Band structure of transition metal compounds and understanding why transition metal compounds exhibit metallic or non-metallic electronic conduction properties;
(x) Point defects and their formation;
(xi) Defects that can be introduced into inorganic crystalline extended solids through use of extrinsic doping or by the exhibition of variable valency by one of the elements in the parent compound;
(xii) Ionic conductivity in inorganic crystalline extended solids and it’s connection to the point defects in the solid;
(xiii) Temperature, compositional and structure dependency of ionic conduction in inorganic crystalline extended solids and solid electrolytes;
(xiv) Intercalation cathodes in Li-based rechargeable batteries including how they behave as intercalation hosts, non-stoichiometric variable valency compounds, electronic and ionic conductors during the processes of battery discharging and recharging.
Surfaces, Interfaces and Catalysis
Surface physical structure: the use of Miller indices to index the surface planes of solids; deriving and using unit mesh vectors; adsorbates on surfaces; surface reconstructions; adsorbate-induced reconstructions; low-energy electron diffraction by surfaces. 
Surface reactivity of solids: band structure; energy levels in reciprocal space; the effects of periodic lattice: the Brillouin zone; electronic adsorption interactions.
Kinetics and thermodynamics of adsorption on solid surfaces: using the PES to describe adsorption; surface diffusion; kinetics of adsorption on a surface: derivation of the Langmuir isotherm; multilayer adsorption and the BET isotherm; measuring the enthalpy of adsorption; surface chemical reaction mechanisms and kinetics; basic thermodynamics of surface reactions.
 

Concept assimilation; problem-solving skills; analytical skills; time management and organizational skills; numeracy, mathematical and computational skills; investigative skills; academic writing.

Workshops (MPA 2, MB 2, AH 2)
E-learning (on-line formative quizzes)
Office hours (weekly during course)
Pre-examination revision sessions
Post-examination feedback (able to view marked examination scripts)
Individual and group discussions with graduate teaching assistants/staff in the laboratory.
 

W. Clegg, Crystal Structure Determination, Oxford Chemistry Primers
A. R. West, Basic Solid State Chemistry,Wiley
L. Smart and E. Moore, Solid State Chemistry An Introduction, Chapman and Hall
M. T. Weller, Inorganic Materials Chemistry, Oxford Chemistry Primers
P.W. Atkins, J. de Paula and J. Keeler, Physical Chemistry, 11th Ed., Oxford University Press
K.W. Kolasinski, Surface Science, 3rd Ed., Wiley