氢化锆(ZrH2)n(n=5--24)纳米团簇及过渡金属(钴、铜和镍)掺杂的氢化锆(ZrH2)n(n=5，11，19，24)纳米团簇：密度泛函计算研究

目录

声明

ABSTRACT

摘要

Nomenclatures

CONTENTS

Chapter 1 Introduction

1．1 Hydrogen Economy

1．2 Sources of hydrogen

1．3 Methods of hydrogen production

1．3．1 Steam Reforming of Fossil fuels

1．3．2 Partial Oxidation

1．3．3 Coal Gasification

1．3．4 Biomass Gasification

1．3．5 Water electrolysis

1．4 Hydrogen Storage

1．5 Hydrogen Sorption Mechanisms

1．6 Nanoclusters

1．7 Properties of Nanoclusters

1．7．1 Storage Properties

1．7．2 Optical properties

1．7．3 Catalytic Properties

1．8 Nanoeluster Synthesis

1．8．1 Top-approach

1．8．2 Bottom-approach

Chapter 2 Theoretical Background

2．1 Historic Background

2．2 Density Functional Theory

2．4 Hohenberg-Kohn Theorems

2．4．1 Theorem 1

2．4．2 Theorem 2

2．5 Kohn-Sham Theory

2．8 Generalized Gradient Approximation

2．9 BPGA

2．10 ABCluster

Chapter 3 Analysis and assessment of structural，electronic properties of(ZrH2)n(n=5-24)nanoclusters：Density Functional Theory Calculations

3．1 Introduction

3．2 Computational Methods

3．3 Results and discussions

3．3．1 Structural Properties

3．3．2 Relative Stability

3．3．3 Electronic Properties

3．3．4 HOMO-LUMO gap

3．3．5 Density of State

3．3．6 Nudged Elastic Band Method

Chapter 4 Doping effects of transition metals(TM=Co，Cu and Ni)on the characteristics of(ZrH2)n(n=5，11，19，and 24)nanoclusters：DFT approach

4．1 Introduction

4．2 Result and Discussions

4．2．1 Structural Properties

4．2．2 Formation Energy

4．2．3 Partial Density of State

4．2．4 H2 dissipation

Chapter 5 Summary

5．1 Conclusions

References

Publication

Acknowledgements