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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


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