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"First Principles Studies of Advanced Nanomaterials for Hydrogen Storage" provides a comprehensive overview of theoretical methodologies, materials design strategies, and technological advances advancing hydrogen storage research for students, researchers, and professionals interested in clean energy technologies. The first chapters explain hydrogen storage technologies and emphasise the need for efficient and affordable storage materials to enable hydrogen's widespread use as a clean energy carrier. The authors emphasise that hydrogen storage materials must have substantial storage capacity, reversible hydrogen uptake and release, favourable thermodynamics, and realistic kinetic characteristics. The book also discusses multifunctional composite materials, nanostructuring strategies to increase surface area and diffusion kinetics, and catalytic functionalities for hydrogen uptake and release. The book then goes into detail on first-principles computational methods for studying hydrogen storage nanostructures' structural, electrical, and energetic properties. Density functional theory (DFT), molecular dynamics (MD) simulations, and other advanced computational methods used to predict nanomaterial behaviour at the atomic scale are explained by the authors. Based on these theoretical foundations, later chapters examine metal hydrides, carbon-based materials, metal-organic frameworks (MOFs), and new nanostructures for hydrogen storage.