DFT Calculations in Electrochemistry
-
Credits
3 ECTS (78 hours)
Form of study
Classwork
Location
Tartu
Fee
free
Teachers
Nadežda Kongi
Vladislav Ivaništšev
Ritums Cepitis
Vladislav Ivaništšev
Ritums Cepitis
Study group
Chemistry
Program language
Estonian
Outcome:
Students having passed the course know how to:1) Create a model of electrolyte components, electrode and interface;
2) Perform DFT calculations;
3) Analyse the computed electronic structure and its properties.
Teachers:
Nadežda Kongi - Vladislav Ivaništšev -
Ritums Cepitis -
Content:
| Topic | Credit | Lectors |
|---|---|---|
| 1. 1. Introduction to computational chemistry – Linux environment, Colab iPython notebooks, Python, and bash. 2. Using the atomic simulation environment – 1D, 2D, and 3D models. 3. Advanced visualization and plotting with Python. 4. Reaction mechanism. 5. Free energy diagrams. 6. Activity descriptors – scaling relations. 7. Working with literature and data – interpretation of published computational data. 8. Effects and trends in electrocatalysis. 9. Beyond standard approaches. 10. Physical adsorption. 11. Actuators and supercapacitors. 12. Gas electrosorption. |
78 | Nadežda Kongi, Vladislav Ivaništšev, Ritums Cepitis |
Location info:
Tartu linn
Learning environment:
Studies and teaching takes place in appropriate classrooms, which have the required teaching equipment and meet the health and safety requirements.
Outcome method:
non-differentiated (pass, fail, not present)
Document to be issued:
Certificate of attendance
Additional information:
Vladislav Ivaništšev, vladislav.ivanistsev@ut.ee, +372 +372 737 5161
Program code:
LTKT.TK.021
General contact:
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