TrendsCatalyticActivity
blockquote> = Understanding trends in catalytic activity for hydrogen evolution
=
</blockquote>This is the welcome page for the computational experiment about trends in catalytic activity for hydrogen evolution, part of the third year computational chemistry lab.
The computational experiment will be from 10:00 to 17:00 on Monday, Tuesday, Thursday and Friday. During these 4 days demonstrators will be available to answer all your questions.
There is an introductory lecture to the lab at 10:00 on the Start Date of your session. You will receive an email with more details.
The deadline is at 12:00 noon on Wed of the week following the week of the experiment.
Work submitted late will be penalised according to the Late Submission Policy.
There is a link set up on Blackboard for submitting the report in PDF and the Jupyter notebooks as a .zip folder in 3rd Year Chemistry Laboratories (2020 - 2021) / Y3C Third Year Computational Laboratory/.
In each exercise there are a number questions and sub-questions. The final report will be expected to contain answers to these questions.
Questions related to this computational experiment can be directed to the demonstrators, Dr Giuseppe Mallia and Prof. Nicholas Harrison.
Introduction
The properties of materials (solids, liquids, gasses) are a statistical average over the many different energy states of the molecules making up the material.
The vibrational free energy of H2 can be computed analytically by summing over the harmonic vibrations of the molecule.
This cannot be done by hand for a real material containing many atoms.
