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Title: Computational study of materials for chemical hydrogen storage.
Other Titles: Computationele studie van materialen voor chemische waterstof opslag.
Authors: Nguyen, Vinh Son
Issue Date: 26-Nov-2009
Table of Contents: Summary and Outlook i
Samenvatting en vooruitblik v
Acknowledgements ix
Preface xiii
Acronyms, Units and Abbreviations xvi
Nomenclatures xviii
List of Tables xix
List of Figures xx
GENERAL introduction 1
PART I. hydrogen Energy: A Literature rview 11
Chapter 1 The Discovery and Historical Growth of Hydrogen 12
1.1 The Discovery of Hydrogen 12
1.2 The Historical Growth of Hydrogen 13
Chapter 2 The Physical and Chemical Properties of Hydrogen 17
2.1 Physical Properties of Molecular Hydrogen 18
2.2 Chemical Properties of Molecular Hydrogen 21
Chapter 3 Hydrogen Energy in Transportation 25
Chapter 4 The Challenge of Hydrogen Storage 31
4.1 Compressed Hydrogen Gas (CHG) 34
4.2 Liquid Hydrogen Storage (LHS) 35
4.3 Solid Hydrogen Storage (SHS) 36
4.4 Chemical Hydrogen Storage (CHS) 37
4.4.1 The Concept and Characteristics 37
4.4.2 Materials for Chemical Hydrogen Storage 39
4.4.2.1 Ammonia as Hydrogen Storage Medium 39
4.4.2.2 B–N–H compounds 42
4.4.2.3 Al–N–H compounds 45
4.4.3 The "Grand Challenges" for Chemical Hydrogen Storage 46
4.5 Other Means of Hydrogen Storage 47
References 48
PART II. THEOREtical BackGroundS 53
Chapter 5 Complete Basis Sets 54
5.1 Correlation Consistent Basis Sets 56
5.2 Diffuse Function Basis Sets 59
Chapter 6 Extrapolations to the CBS Limit 63
PART III. Ammonia Borane COMPOUNDS 69
Chapter 7 Ammonia Borane Monomer - NH3BH3 70
7.1 Introduction 70
7.2 H2-releases from ethane and ammonia borane monomer 74
7.3 Catalytic Effects for H2-Release from NH3BH3 78
7.3.1 Reaction CH3CH3 + BH3 79
7.3.2 Reaction NH3BH3 + BH3 80
7.3.3 Reaction NH3BH3 + NH3 88
7.3.4 Reaction NH3BH3 + AlH3 91
7.4 Concluding Remarks 94
7.5 References 97
Chapter 8 Ammonia Borane Dimers - 2[BH3NH3] 101
8.1 Introduction 101
8.2 Stability of Ammonia Borane Dimer and Its Ion Pair Isomers 102
8.3 Reaction Pathways for H2 Release from Ammonia Borane Dimer 106
8.4 Formation of the Ion Pair Isomers DADB and IonP-N. The H2 Release
from Two Ammonia Borane Molecules 113
8.4.1 Formation of the Ion Pair Isomers DADB and IonP-N 115
8.4.2 The H2 Release from Two Ammonia Borane Molecules 118
8.5 Reaction Pathways for H2 Release from Ion Pair Isomers 121
8.6 Concluding Remarks 128
8.7 References 129
Chapter 9 Ammonia Triborane 7 - NH3B3H7 131
9.1 Introduction 131
9.2 Relative Energies of B3H7 Isomer Forms 131
9.3 Structure of NH3B3H7 Isomers 133
9.4 Reaction Pathways for H2 Release from NH3B3H7 Starting from atb1 136
9.5 Reaction Pathways for H2 Release from NH3B3H7 Starting from atb3 141
9.6 Concluding Remarks 143
9.7 References 144
PART IV. Ammonia Alane COMPOUNDS 147
Chapter 10 Ammonia Alane Monomer 148
10.1 Introduction 148
10.2 Hydrogen Release from Ammonia Alane 150
10.3 Hydrogen Release from Ammonia Alane with Alane as a Catalyst 152
10.4 Hydrogen Release from Ethane with Alane as a Catalyst 156
10.5 Hydrogen Release from Ammonia Alane with Borane as a Catalyst 157
10.6 Concluding Remarks 159
10.7 References 162
Chapter 11 Ammonia Alane Dimer 165
11.1 Introduction 165
11.2 Effect of Methyl and Amino Substitution on H2 Release from Ammonia
Alane, RNH2AlH3 with R = H, CH3, NH2 166
11.3 Effect of Ammonia on H2 Release from Ammonia Alane 171
11.4 Effect of Alane on H2 Release from Ammonia Alane 177
11.5 Isomers of the dimers of AlH3NH3 including ion pairs 180
11.6 Concluding Remarks 191
11.7 References 191
Part V - GEnERAL CONCLUSIONs AND PerSpectives 195
Literature Review and Theoretical Approaches 196
Computational quantum chemistry results 197
Perspectives 199
List of publications 201
Used in this thesis 201
Other 202
ISBN: 978-90-8649-303-6
Publication status: published
KU Leuven publication type: TH
Appears in Collections:Quantum Chemistry and Physical Chemistry Section

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