Philosophiae Doctor - PhD / The application of porous materials into industrial hydrogen (H2) storage systems is based on their use in combination with high-pressure cylinders. The processing of metal-organic frameworks (MOF) powders into shaped forms is therefore imperative in order to counteract the adverse effects of poor packing of powders in cylinders. The fabrication of shaped MOFs has, however, been shown to be accompanied by compromised properties such as surface areas, gravimetric and volumetric H2 capacities, and also the working/deliverable H2 capacities in comparison to MOF powders.

Here we present the development of an aluminium alloy based hydrogen storage tank, charged with Ti-doped sodium aluminium hexahydride Na3AlH6. This hydride has a theoretical hydrogen storage capacity of 3 mass-% and can be operated at lower pressure compared to sodium alanate NaAlH4. The tank was made of aluminium alloy EN AW 6082 T6. The heat transfer was realised through an oil flow in a bayonet heat exchanger, manufactured by extrusion moulding from aluminium alloy EN AW 6060 T6. Na3AlH6 is prepared from 4 mol-% TiCl3 doped sodium aluminium tetrahydride NaAlH4 by addition of two moles of sodium hydride NaH in ball milling process. The hydrogen storage tank was filled with 213 g of doped Na3AlH6 in dehydrogenated state. Maximum of 3.6 g (1.7 mass-% of the hydride mass) of hydrogen was released from the hydride at approximately 450 K and the same hydrogen mass was consumed at 2.5 MPa hydrogenation pressure. 45 cycle tests (rehydrogenation and dehydrogenation) were carried out without any failure of the tank or its components. Operation of the tank under real conditions indicated the possibility for applications with stationary HT-PEM fuel cell systems.

Porous solids are a class of materials of high scientific and technological significance. Indeed, they have the ability to interact with atoms, ions or molecules not only at their surface but also throughout the bulk of the solid. This ability places these materials as a major class involved in many applications such as gas storage and separation, catalysis, drug delivery and sensor technology. Metal-Organic Materials (MOMs) or coordination polymers (CPs) are crystalline compounds constructed from metal ions or clusters and organic components that are linked via coordination bonds to form zero-, one-, two or three-periodic structures. Porous Metal-Organic Materials (MOMs) or Metal-Organic Frameworks (MOFs) are a relatively new class of nanoporous materials that typically possess regular micropores stable upon removal of guests. An extraordinary academic and industrial interests was witnessed over the past two decades and is evidenced by a fantastic grow of these new materials. Indeed, due to a self-assembly process and readily available metals and organic linkers, an almost infinite number of materials can, in principle, be synthesized. However, a rational design is very challenging but not impossible. In theory, MOMs could be designed and synthesized with tuned functionalities toward specific properties that will determine their potential applications. The present research involves the design and synthesis of functional porous Metal-Organic Materials that can be used as platforms for specific studies related to many applications such as for example gas storage and particularly hydrogen storage. In this manuscript, I will discuss the studies performed on existing major Metal-Organic Frameworks, namely Zeolite-like Metal-Organic Frameworks (ZMOFs) that were designed and synthesized in my research group. My research was also focused on the design and the synthesis of new highly porous isoreticular materials based on Metal-Organic Polyhedra (MOP) where desirable functionality and unique features can be introduced in the final material prior and/or after the assembly process. The use of hetero-functional ligands for a rational design toward binary or ternary net will also be discussed in this dissertation.

Access to electricity might in some parts of the world seem evident. However, Ethiopia struggles to provide its large and growing population with electricity. Although around all the households in the capital Addis Ababa are connected to the electricity grid, the grid is unreliable and results in daily outages. As the photovoltaic (PV) potential in Addis Ababa on the other hand is great, this thesis examines the feasibility and profitability of decentralized PV adoption with battery and hydrogen storage respectively. Based on an ongoing construction project in the sub-city Yeka, Addis Ababa, a reference building was used to simulate the PV systems with battery and hydrogen storage. Furthermore, a load profile based on time-use diaries was developed and used in the simulations, as data on household electric consumption was non-existent. The load profile resulted in an average daily use of 1341 kWh and a 165 kW peak for all of the 130 apartments in the reference building. The results of the simulations indicated that neither of the two systems were feasible nor profitable to implement on the reference building. The PV-system with battery storage was cheaper and required less installed PV capacity, however the cost of energy for both systems was significantly higher than the current cost of energy in Ethiopia. The installed PV capacity of both systems exceeded the maximum capacity that was feasible on the reference building.

Récemment, sous des pressions de plusieurs gigapascals, de nouveaux hydrures ont été synthétisés avec des propriétés étonnantes potentiellement porteuses de ruptures technologiques pour le stockage de l’hydrogène ou la supraconductivité. Plusieurs superhydrures sont étudiés expérimentalement et simulés par DFT dans cette thèse. Les diagrammes de phases en pression de LiBH4 et NaBH4, deux composés d’intérêt pour le stockage de l’hydrogène, sont explorés par diffraction de rayons X, spectroscopie Raman et infrarouge jusqu’à des pressions de 300 GPa sans observer de décomposition. L’insertion d’hydrogène dans NaBH4 donne le super-hydrure NaBH4(H2)0.5. Pour éclaircir l’interprétation de la supraconductivité record à 200 K trouvée dans H2S sous pression, le super-hydrure H3S a été synthétisé à partir des éléments S et H. Les résultats de diffraction semblent en désaccord avec l’interprétation communément admise qu’H3S en phase Im-3m est responsable de cette supraconductivité et laisse la porte ouverte à d’autres interprétations. Enfin, les super-hydrures CrHx avec x=1, 1.5 et 2 ont également été synthétisés à partir des éléments et caractérisés par diffraction de rayons X. Si ces hydrures correspondent bien àceux qui avaient été prédits numériquement, l’absence des stoechiométries plus élevées est discutée. Pour mesurer les températures de supraconductivité calculées dans les superhydrures MHx, une cellule à enclumes de diamant miniature permettant une détection de l’effet Meissner a été développée. / Recently, under pressures of several gigapascals, new hydrides have been synthesised with striking properties that may herald technological breakthroughs for hydrogen storage and superconductivity. In this PhD thesis, several superhydrides have been studied experimentally and simulated by DFT. The pressure phase diagrams of LiBH4 and NaBH4, two compounds of interest for hydrogen storage, have been explored thanks to X-ray diffraction and Raman and infrared spectroscopy up to pressures of 300 GPa without observing any decomposition. The insertion of hydrogen inside NaBH4 generates the superhydride NaBH4(H2)0.5. To refine the interpretation of the record superconductivity found in H2S under pressure at 200 K, the superhydride H3S has been synthesised from S and H elements. The results of the diffraction study seem to be at odds with the commonly accepted interpretation that Im-3m H3S is responsible for the superconductivity observed and leaves the door open to other interpretations. Finally, CrHx hydrides with x = 1, 1.5 and 2 have also been synthesised from the elements and characterised by X-ray diffraction. Although these hydrides do correspond to the ones that had been numerically predicted, the absence of the expected higher stoichiometries is discussed. To measure the superconductivity temperatures calculated for MHx hydrides, a miniature diamond anvil cell which allows the detection of a Meissner effect has been developed.

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The global push for increased renewable energy in power production is reshaping how industries approach energy systems. As the urgency to combat climate change grows, industries are integrating alternative power pathways alongside existing systems. This shift is driven by factors such as renewable energy adoption, energy storage advances, decentralization, electrification, circular economy principles, regulatory support, sustainability goals, and technological progress. These changes not only yield economic benefits but also enhance environmental and social impact. Integrating alternative pathways necessitates strategic planning, optimization, and a phased approach for seamless integration. Through these transformations, industries position themselves as sustainability leaders, align with climate goals, and ensure long-term energy security. The proposed implementation of a photovoltaic (PV) system at SSAB's steel production plant in Borlänge, specifically for forming line 4's electricity needs, will have a positive impact. This integration introduces renewable energy generation, offsetting the load and reducing reliance on the grid during peak hours, potentially leading to lower costs. It aligns with SSAB's environmental goals by curbing emissions, bolsters energy resilience, and aiding peak demand management. However, challenges in grid integration and infrastructure adjustments must be addressed for successful implementation. Overall, this move embodies SSAB's commitment to sustainability and efficient operations.  Through the utilization of simulation tools such as PVsyst and Homer Pro, an extensive study was conducted to investigate diverse scenarios involving combinations of a PV system, hydrogen modules, batteries, and a grid-connected load. The primary aim was to assess the feasibility of these scenarios within the energy system context. By leveraging PVsyst's capabilities for photovoltaic system analysis and Homer Pro's system optimization features, the study comprehensively examines interactions between electricity generation, storage, and consumption. This simulation-driven approach provided valuable insights into the performance dynamics, energy balance, and economic viability of each configuration, aiding in the informed selection of optimal combinations that align with the project's feasibility objectives. The results obtained suggest that the ideal size for the PV system in this context is 2.7 MW, allowing for an annual energy generation of 2.5 GWh. The electricity output aligns well with the yearly demand of 2.4 GWh for Forming Line 4 The results from different scenarios offer valuable insights into how integrating renewable energy and incorporating energy storage affect the overall efficiency and cost-effectiveness of the system. Each scenario was assessed in comparison to the base case of grid connection, uncovering a spectrum of LCOE values. It is noteworthy that the highest LCOE, reaching 0.12 €/kWh, was observed when all renewable resources were combined, whereas the lowest LCOE, at 0.059 €/kWh, was achieved with the PV system-only configuration.

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