Title Page
Contents
1. Abstract 6
2. Introduction 7
3. Methodological background : DFT 9
3.1. The Schrodinger equation for many-body electron systems 9
3.1.1. The Born-Oppenheimer approximation 9
3.1.2. The Schrodinger equation for many-body electron systems 10
3.1.3. Hartree-Fock approximation 12
3.2. Density functional theory 15
3.2.1. Hohenberg-Kohn theorems 15
3.2.2. The Kohn-Sham approach 16
3.2.3. The exchange-correlation functional 21
3.3. The basis set 22
3.3.1. Plane wave and localized basis function 22
3.3.2. The projectore-augmented wave method 22
4. Experiment 23
4.1. Chemical and Materials 23
4.2. Synthesis of cubic Pd NPs 23
4.3. Preparation of Pd sulfide NPs 23
4.4. Characterization 24
4.5. Electrochemical measurements 24
5. Results and Discussion 25
6. Conclusion 48
7. Reference 50