CH3P2-Advanced Topics in Physical Chemistry 2

Module Provider: Chemistry
Number of credits: 10 [5 ECTS credits]
Level:6
Terms in which taught: Spring term module
Pre-requisites:
Non-modular pre-requisites:
Co-requisites:
Modules excluded:
Current from: 2023/4

Module Convenor: Dr Ricardo Grau-Crespo
Email: r.grau-crespo@reading.ac.uk

Type of module:

Summary module description:

Learn advanced techniques in physical chemistry that you can use to investigate the properties of molecules and solids. You will study important concepts in surface science and catalysis, and the experimental techniques employed in these fields. You will also learn how to perform computer simulations of chemical systems, based on quantum chemistry.

Aims:

To introduce advanced topics in physical chemistry related to Surface Phenomena and Computational Quantum Chemistry.Ìý

Assessable learning outcomes:

You will understand the factors determining surface structure and catalytic activity and will be able to explain how differences in activity are found between different surfaces. You will also be able to interpret the results of molecular simulations and assess the applicability of different quantum-chemistry modelling techniques for the investigation of different types of chemical problems.

Additional outcomes:

You will learn about state-of-the-art experimental and theoretical techniques for the investigation of the behaviour of chemical systems.

Outline content:

The Solid-Gas Interface:

Solid surfaces and their interaction with the gas phase; Geometry and electronic structure of solid surfaces; Chemical and physical adsorption processes; Adsorption isotherms and models thereof; Fundamental aspects of heterogeneous catalysis; Kinetic models for surface reactions.



Computational Quantum Chemistry:

Quantum chemistry models vs classical force fields; General approximations in electronic structure calculations; Hartree-Fock (HF) theory; The concepts of exchange and correlation; Post-HF methods (CI, MPn, etc.); Density functional theory (DFT) and its limitations; Post-DFT methods (hybrid functionals and DFT+U); Pseudopotentials; Electronic structure calculations in solids.

Brief description of teaching and learning methods:

Seventeen one-hour lectures backed up with one tutorial, one workshop and three hours of computer-based practical work.Ìý

Contact hours:

Ìý	Autumn	Spring	Summer
Lectures		17
Seminars		1
Tutorials		1
Practicals classes and workshops		3
Guided independent study:		78
Ìý	Ìý	Ìý	Ìý
Total hours by term		100
Ìý	Ìý	Ìý	Ìý
Total hours for module	100

Summative Assessment Methods:

Method	Percentage
Written exam	80
Report	10
Set exercise	10

Summative assessment- Examinations:

1.5 hours.

The examination for this module will require a narrowly defined time window and is likely to be held in a dedicated exam venue.

Summative assessment- Coursework and in-class tests:

The coursework component will consist of one tutorial assignment (10%) and one written practical report (10%).

Submission Dates:

Tutorial to be submitted as detailed on Blackboard.

Formative assessment methods:

Penalties for late submission:

The Support Centres will apply the following penalties for work submitted late:

• where the piece of work is submitted after the original deadline (or any formally agreed extension to the deadline): 10% of the total marks available for that piece of work will be deducted from the mark for each working day (or part thereof) following the deadline up to a total of five working days;
• where the piece of work is submitted more than five working days after the original deadline (or any formally agreed extension to the deadline): a mark of zero will be recorded.

The University policy statement on penalties for late submission can be found at: /cqsd/-/media/project/functions/cqsd/documents/cqsd-old-site-documents/penaltiesforlatesubmission.pdf
You are strongly advised to ensure that coursework is submitted by the relevant deadline. You should note that it is advisable to submit work in an unfinished state rather than to fail to submit any work.

Assessment requirements for a pass:
A mark of 40% overall.

Reassessment arrangements:

Reassessment arrangements are in accordance with University policy. Reassessment of the written examination is held during the University-administered re-examination period in August. Failed coursework may be re-assessed by an alternative assignment before or during the August re-examination period.

Additional Costs (specified where applicable):

1) Required text books:Ìý None

2) Specialist equipment or materials:Ìý None

3) Specialist clothing, footwear or headgear:Ìý None

4) Printing and binding:Ìý None

5) Computers and devices with a particular specification:Ìý None

6) Travel, accommodation and subsistence:Ìý None

Last updated: 30 March 2023