
Experiment: Introduction — Density Functional Theory (DFT) Calculations of Water Splitting on Gold
Module:
- PC-P
Details:
- Language: English
- Supervisors:
- Pablo Lozano Reis
- Shinie Shewangizaw Awulachew
- Sebastian Bodwell
- Noel Marks
Appointments:
- By arrangement
E-mail: noel.marks[at]stud.uni-due.de
sebastian.bodwell[at]stud.uni-due.de
Information:
- Aims, contents and method of the course
- Electrochemistry: water splitting reaction, gold as a catalyst, potential dependence of activity
- Computational Chemistry: basics of DFT, free-energy landscapes, CP2K
- Goals of the course:
- Students should learn:
- Surface models
- Collecting numerical data
- Interpreting quantum chemical calculations
- Connecting experiment and theory
Assessment:
- The grade of the experiment is determined by:
- The grade for the pre-experiment test
- Presentation of the report to supervisors