Session: 13-02: Hydrogen Production and Storage

Paper Number: 155258

155258 - Optimizing Hydrogen Adsorption on Palladium and H-Bn for Advanced Storage Applications: A Dft Analysis 

Abstract: 

This study optimizes hydrogen adsorption on palladium (Pd) and hexagonal boron nitride (h-BN) for enhanced storage applications utilizing Density Functional Theory (DFT). This positions h-BN as a promising medium for hydrogen storage, providing an optimal blend of palladium's strong affinity for hydrogen adsorption/desorption and economic viability owing to its lightweight and stable two-dimensional structure. The study focuses on enhancing the hydrogen's adsorption capacity, stability, and diffusion characteristics in the Pd-h-BN. DFT simulations will examine the electronic structures, adsorption energies, and charge transfer pathways between hydrogen molecules and the Pd-h-BN interface. This computer research will provide insight into possible perspectives for realizing better materials for hydrogen storage, a critical field for clean energy technologies. The study was computed using computational DFT to adequately define the composite's structural, electrical, and adsorption properties. This composite also offers significant insights into the storage and absorption of hydrogen. Additionally, the study also describes the Pd-h-BN and hydrogen interaction energy. Its hydrogen absorption capacity and redistribution are also highlighted by elucidating the electronic characteristics of Pd-h-BN using band structure and dos calculations. Incorporating Pd into the structure of h-BN increases hydrogen adsorption by streamlining the mechanism of what is adsorbed to the electronic state. This composite material offers a scalable and versatile approach to hydrogen storage by fusing the strong hydrogen affinity of dry palladium with the two-dimensional image of hexagonal boron nitride. Conventional techniques like physical compression and chemical storage in metal hydrides are covered, and there is a lesson on materiallead storage using nanotechnology and more effective substitutes. Pd-doped 2D materials were studied in this work. Considering the aforementioned research, the main goal of this research is to find a solution to this major problem and take it forward so that we can provide a promising hydrogen storage material for the next generation. Consequently, in this study, 30% Pd was doped instead of nitrogen in the h-BN's surface to produce the ideal composite for hydrogen storage. This doping aims to enhance the electrical properties and ensure the structural stability and integrity of the compound. In this instance, low doping limits hydrogen adsorption, whereas high doping can result in Pd clustering that compromises the composite's structural integrity. If the doping is balanced, this Pd-h-BN combination would be the ideal medium for storing hydrogen.To be used in practical applications, the material must undergo spin-adsorption cycles without suffering significant degradation. To improve the performance of hydrogen storage materials, this study establishes the groundwork for substantial advancements, including coating performance and Pd-doping approaches.

Keywords: Hydrogen Storage, DFT Calculations, Material Modelling, Quantum Espresso, Hexagonal Boron Nitride (h-BN), Adsorption Energy, Two-Dimensional Materials.

Presenting Author: Md. Rifat Khandaker Dhaka University of Engineering & Technology

Presenting Author Biography: Md. Rifat Khandaker is a final-year Chemical Engineering student at Dhaka University of Engineering & Technology (DUET), Bangladesh, with a focus on energy storage solutions and computational materials science. His research spans cutting-edge technologies, including lithium-ion and sodium-ion batteries, where he has optimized material performance using computational Density Functional Theory (DFT). His work has led to big improvements in the power and capacity of batteries. For example, using graphene electrodes to store charges in sodium-ion batteries has made them 25% better at doing so, and using tellurium-based electrodes to store charges in lithium-ion batteries has made them 20% better at doing so. Rifat is passionate about sustainable energy solutions and has contributed to the development of hydrogen storage systems using composite foams for next-generation fuel cells.

As a personal research assistant at DUET, Rifat has been deeply involved in projects aimed at improving energy storage technology. He has published notable papers on topics such as graphene nanocomposites and tellurium composite films for anode applications in energy storage systems. Additionally, Rifat co-founded "The Alchemist," a startup focused on advanced materials for energy storage, where he leads computational DFT analysis and mentors junior researchers. His work has been recognized with several awards, including the Defense TechConnect Innovation Summit selection and the Bicchuron 2.0 award for innovative energy solutions. Rifat’s leadership skills, combined with his technical expertise, make him a valuable contributor to the advancement of sustainable energy technologies.