Metal Hydrides for Hydrogen-Based Energy Storage, Volume 1 : Fundamentals.

Format:

Book

Author/Creator:

Yartys, Volodymyr.

Series:

Woodhead Publishing Series in Electronic and Optical Materials Series

Language:

English

Physical Description:

1 online resource (707 pages)

Edition:

1st ed.

Place of Publication:

Chantilly : Elsevier Science & Technology, 2025.

Summary:

Metal Hydrides: Materials and Technologies for Hydrogen-Based Energy Storage comprehensively describes the synthesis and rich chemistry of a vast variety of the most important group of hydrogen storage materials - metal hydrides.

Contents:

Front Cover

Metal Hydrides for Hydrogen-Based Energy Storage, Volume 1: Fundamentals

Copyright

Contents

Contributors

Preface

Foreword

Editor's acknowledgements

I-Solid-state materials for hydrogen storage

1 - Fundamentals of metal-hydrogen systems

1.1 Introduction

1.2 Thermodynamics of metal hydrides

1.3 Calculation of enthalpy of formation

1.3.1 Elastic contribution

1.3.2 Electronic contribution

1.4 Kinetics

1.5 Practically important features of the metal hydrides

1.5.1 Activation

1.5.2 Hysteresis

1.5.3 Plateau slope

1.5.4 Reversible capacity

1.5.5 Cycle life

1.5.6 Decrepitation

1.6 Summary

References

2 - Binary hydrides

2.1 Synthesis of binary hydrides

2.1.1 Direct hydrogenation

2.1.2 Mechanochemical synthesis in hydrogen atmosphere

2.1.2.1 Processing in a vibromill

2.1.2.2 Processing using a rotary mill

2.1.3 Alane AlH3

2.1.4 Silane SiH4

2.1.5 Diborane B2H6

2.1.6 Beryllium hydride BeH2

2.1.7 Electrolytic charging of metals

2.1.8 High pressure synthesis

2.1.9 Superhydrides synthesized at superhigh H2 pressures

2.2 Types of binary hydrides

2.2.1 Li-H binary phase diagram

2.2.2 Mg-H binary phase diagram

2.2.3 Al-H binary phase diagram

2.2.4 Ti-H binary phase diagram

2.2.5 V-H binary phase diagram

2.2.6 Zr-H binary phase diagram

2.2.7 Pd-H binary phase diagram

2.2.8 Y-H binary phase diagram

2.2.9 U-H binary phase diagram

2.3 Hypervalent metal hydrides (superhydrides)

2.3.1 Discovery of hypervalent metal hydrides (superhydrides)

2.3.2 Structure-property relationships in metal superhydrides

2.3.3 Predictions of superconducting superhydride phases

2.4 Structural chemistry of binary hydrides.

2.4.1 Hydrides having a close packed structure of the metal atoms

2.4.2 Magnesium hydride

2.4.3 Th4H15: an interstitial hydride with the highest H/M ratio of 3.75

2.4.4 Covalent crystalline hydrides

2.4.5 Alane AlH3

2.4.6 Beryllium hydride BeH2

2.5 Isotope effect in metal hydrides/deuterides/tritides

2.6 Summary and future outlook

3 - Ternary hydrides

3.1 Introduction

3.2 Overview of ternary hydrides

3.3 Metallic ternary hydrides

3.3.1 AB5 type hydrides

3.3.2 AB2 Laves type hydrides

3.3.3 Layered AB3 and A2B7 intermetallic hydrides with A=RE, BFe,Co,Ni

3.3.3.1 Type I. Lower hydrides ANi3H1.2-2.0, ACo3H1.3-2.1 and A2Co7H1.5-2.7

3.3.3.2 Type II. Higher hydrides ANi3H3.4-4.3, ACo3H3.6-4.6 and LF A2Co7H5.8-6.6

3.3.3.3 Type III. Hydrogenated La and Ce compounds, R(Ni,Co)3H2.7-5.2 and R2(Ni,Co)7H4.1-6.5

3.3.4 AB type hydrides

3.3.5 Pseudo-binary hydrides of BCC alloys

3.3.6 A2B and A3B intermetallic hydrides

3.3.6.1 CuAl2 type

3.3.6.2 Ti2Ni type-A2B and A2B(O/N/C)x intermetallics

3.3.6.3 MoSi2 type

3.3.6.4 Re3B type: Zr3FeH7-x and Zr3CoH7-x hydrides

3.3.6.5 Fe2P/β1-K2UF6 type: Zr6FeAl2H10 hydride

3.3.7 Ternary hydrides AxByTz containing p-elements T

3.3.7.1 Aluminium-containing intermetallics

3.3.7.2 LaNi5-xTx (T=Al, Ga, In, Si, Ge, Sn)

3.3.7.3 Tin-containing ANiSn and AMgSn intermetallics

3.3.7.4 Indium-containing intermetallics LaNiIn, CeNiIn and NdNiIn

3.4 Complex hydrides

3.4.1 Hydrides containing transition metal complexes

3.4.2 Hydride complexes formed by p-elements

3.4.2.1 Alanates

3.4.2.2 Borohydrides and reactive hydride composites

3.5 Concluding remarks

3.5.1 Goals in the development of hydrogen storage materials

3.5.2 Existing challenges and the way to overcome them

3.5.2.1 Nanostructuring of metal hydrides.

3.5.2.2 Surface activation and catalysis

3.5.3 Applications in focus

3.5.3.1 Large scale hydrogen storage

3.5.3.2 Thermally driven metal hydride compression

3.5.3.3 Heat pumps and thermal energy storage

3.5.3.4 Metal hydride battery anodes of the Ni-metal Hydride batteries

3.5.3.5 Generation of hydrogen gas

3.5.3.6 Hydrogen metallurgy of functional materials

3.5.3.7 Thin film hydrides

3.5.3.8 Hydrogen getters

4 - Metal deuterides and tritides

4.1 Introduction

4.2 Properties of the hydrogen and helium isotopes

4.3 Overview of the metal deuterides and tritides

4.4 Applications of metal deuterides and tritides

4.5 Summary and conclusions

5 - Complex metal aluminium hydrides

5.1 Introduction

5.2 Mechanism of hydrogen absorption and desorption

5.2.1 NaAlH4

5.2.2 LiAlH4

5.2.3 KAlH4

5.2.4 RbAlH4

5.2.5 CsAlH4

5.2.6 Mg(AlH4)2

5.2.7 Ca(AlH4)2

5.2.8 Sr(AlH4)2

5.2.9 BaAlH5

5.2.10 RE3AlH6

5.3 Multi-cation aluminium hydrides

5.4 Peparation techniques

5.4.1 NaAlH4

5.4.2 LiAlH4

5.4.3 KAlH4

5.4.4 Mg(AlH4)2

5.4.5 Ca(AlH4)2

5.5 Sustainable synthesis of NaAlH4

5.6 Potential applications of alanates

5.7 Reactive hydrides composites (RHCs) based on alanates

5.8 Summary and outlook

6 - Complex metal hydridoborates

6.1 Introduction to chemistry of (carba)boron-hydrogen clusters

6.2 Synthesis

6.3 Structural chemistry of metal borohydrides and higher hydrido(carba)borates

6.3.1 Structural classification of metal borohydrides

6.3.1.1 Structure of mono-metallic borohydrides

6.3.1.2 Structure of di- and tri-metallic borohydrides

6.3.1.3 Structure of borohydrides containing molecular counter-cations

6.3.2 Structural classification of higher metal (carba)hydridoborates.

6.3.3 Hydrogen-hydrogen attraction and repulsion in the solid state

6.4 Hydrogen release from metal hydridoborates

6.4.1 Thermolysis mechanism of mono-metallic borohydrides

6.4.2 Thermolysis mechanism of di- and trimetallic borohydrides

6.5 Trends in stability related to metal electronegativity

6.6 Additives effect for the dehydrogenation reactions of metal borohydrides

6.7 Re-hydrogenation of decomposition products

6.7.1 Formation of metal borohydrides from the elements

6.7.2 Rehydrogenation from partial dehydrogenated states

6.8 Reactive hydride composites

6.9 Eutectic melting of di- and trimetallic borohydrides

6.10 Other energy-related applications of hydridoborates

6.11 Conclusions/outlook

7 - Structural chemistry of metallic hydrides

7.1 Introduction

7.2 Mechanisms of interaction of hydrogen with intermetallic compounds

7.3 Metal hydrides as insertion type compounds

7.3.1 CaCu5 type hydrides (LaNi5H6.7 and related hydrides)

7.3.2 Laves type hydrides

7.3.2.1 C15 λ2 MgCu2 type

7.3.2.2 Hydrogen ordering in C15 λ2 MgCu2 type hydrides

7.3.3 Superlattice AB5+AB2 alloys with hybrid structures: AB3 and A2B7 types

7.3.3.1 Isotropic hydrides: La2MgNi9D13 and La3MgNi14D9

7.3.3.2 Anisotropic hydrides with a huge lattice expansion: CeNi3D2.7 and Ce2Ni7D4.5

7.3.4 Anisotropic hydrides with a record short H⋯H distances of 1.6Å: LaNiInD1.3

7.3.5 Hydrogen-assisted rebuilding of the metal lattice in MgNi2H3 and in ScNiSnH0.5

7.3.5.1 MgNi2H3

7.3.5.2 ScNiSnH0.5

7.3.6 Effect of nontransition elements

7.3.6.1 Effect of oxygen

7.3.6.2 Effect of aluminium

7.3.7 Hydrides containing 18-electrons complexes

7.4 General features common for the structural chemistry of metal and intermetallic hydrides

7.5 Summary and concluding remarks

References.

8. Computational studies of metal-hydrogen systems as hydrogen storage materials

8.2 Thermodynamic calculations of metal hydrides

8.2.1 Bulk reaction thermodynamics, synthesizability, and reversibility

8.2.1.1 Ab initio formation and reaction enthalpy

8.2.1.2 Approaches for computing reaction entropy and free energy

8.2.1.3 Convex hull analysis

8.2.1.4 Phase diagram calculations using CALPHAD

8.2.2 Thermodynamics of non-ideal systems beyond the bulk limit

8.2.2.1 Incorporating consequences of incomplete equilibrium

8.2.2.2 Estimating size and interface effects on thermodynamics

8.2.2.3 Incorporating strain effects and micromechanics in multiscale models

8.2.3 Machine learning and other emerging tools for property prediction

8.2.3.1 Composition-property models

8.2.3.2 Models based on computational data

Outline placeholder

8.1 Computational understanding of metal hydride atomic structure and bonding

8.1.1 Ab initio tools for electronic structure and bonding

8.1.1.1 Density functional theory (DFT) and post-DFT/Hartree-Fock methods

8.1.1.2 Electronic structure analysis tools

8.1.2 Crystal structure prediction

8.1.2.1 Approaches for evaluating and optimising candidate structures

8.1.2.2 Algorithms for accelerated structure searches

8.3 Simulations of kinetic processes in metal hydrides

8.3.1 Transport kinetics of atomic species

8.3.1.1 Atomistic methods for calculating diffusion. Nudged elastic band (NEB)

8.3.1.2 Molecular dynamics approaches

8.3.1.3 Treatment of nuclear quantum effects

8.3.1.4 Theory-derived mechanistic understanding of hydrogen diffusion in metal hydrides

8.3.1.5 Theory-derived mechanistic understanding of cation diffusion in metal hydrides

8.3.1.6 Incorporating effects of interfaces in atomistic diffusion models.

8.3.1.7 Continuum approaches for modelling mass and heat transport.

Notes:

Description based on publisher supplied metadata and other sources.

ISBN:

0-443-33371-8

9780443333712

OCLC:

1561172659