Unraveling the Potential of Solid-State Hydrogen Storage Materials: Insights from First Principle Calculations

Abstract

Hydrogen is a promising clean energy carrier, but its widespread adoption relies on the development of efficient and safe storage solutions. Solid-state materials have emerged as attractive candidates for hydrogen storage due to their high capacities, favorable thermodynamics and kinetics, and enhanced safety. First principle calculations have played a crucial role in advancing the understanding and design of these materials. This comprehensive review critically assesses the state-of-the-art in applying first principle methods to study various hydrogen storage materials, including binary hydrides, intermetallic hydrides, and complex hydrides. By examining the electronic structures, thermodynamic and kinetic properties, and reaction mechanisms, we highlight the key insights gained from first principle calculations in elucidating hydrogen storage mechanisms. We discuss strategies for optimizing the composition and structure of storage materials and assess the capabilities and limitations of computational techniques such as density functional theory, molecular dynamics simulations, and machine learning. This review emphasizes the importance of integrating computational and experimental studies and identifies future research directions to address challenges in developing practical solid-state hydrogen storage solutions. With its comprehensive scope and critical analysis, this work provides valuable guidance for researchers, engineers, and policymakers working towards a sustainable hydrogen economy and highlights the vital role of first principle calculations in accelerating the discovery and optimization of advanced hydrogen storage materials.