Course Information

Course Name	Turkish	Enerji Malzemelerinin Hesaplamalı Tasarımı
	English	Computa.Design of Energ.Mater.
Course Code	HBM 530E	Credit	Lecture (hour/week)	Recitation (hour/week)	Laboratory (hour/week)
Semester	-	3	3	-	-
Course Language		English
Course Coordinator		Adem Tekin Adem Tekin
Course Objectives		1. Learning solid state materials capable of storing hydrogen 2. Modelling of solid state materials capable of storing hydrogen using plane wave density functional theory programs
Course Description		Review of gas, liquid and solid-state hydrogen storage. Introduction of the most important solid state hydrogen storage materials: metal hydrides, metal borohydrides and metal ammines, Density functional theory (DFT): introduction, comparison with wavefunction methods, functionals for exchange and correlation, Kohn-Sham formalism and performance of DFT, Projected augmented wave (PAW) method, Pseudopotentials and basis sets (atomcentered basis sets and planewaves), Transition state search methods: nudged elastic band, adaptive nudged elastic band and dimer method, Solid state concepts: fermi level, energy bands, brillouin zones and types and properties of crystal structures, Adsorption and reactions on solid surfaces, Heterogeneous catalysis and Applications: i) Setting up and relaxing the first energy material, ii) Calculating a band diagram, iii) Calculating density of states, iv) Transition state search application, v) Designing a catalyst
Course Outcomes		M.Sc./Ph.D. students who successfully pass this course gain knowledge, skill and competency in the following subjects; 1. How to store hydrogen in solid, liquid and gas states 2. Learning plane wave density functional theory 3. Exploring transition state search algorithms 4. Knowledge on solid state concepts 5. Learning how adsorption and reactions take place on surfaces 6. Exploring the heterogeneous catalysis 7. Designing materials with DACAPO and GPAW programs
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