Abstract

Predicting new materials for hydrogen storage play a pivotal role in advancing future hydrogen energy technologies. This Thesis presents a comprehensive theoretical investigation into the hydrogen adsorption capabilities of porous 2D materials, utilizing density functional theory (DFT), molecular dynamics simulations and thermodynamic analysis. We investigate the structural, electronic, and adsorption properties of various 2D materials, including porous Si₂P, boron phosphide (BP) biphenylene and graphenylene sheets to predict their hydrogen uptake capacities. The results reveal that pore size, surface area, and chemical functionalization play crucial roles in enhancing hydrogen adsorption. The presence of heteroatoms (such as Li, Na, and K) decoration on the porous structures substantially improve the adsorption energy and capacity by introducing favorable binding sites for hydrogen molecules. Our findings demonstrate that optimized porous 2D materials can achieve high hydrogen storage densities at moderate pressures and temperatures, highlighting their potential as efficient hydrogen storage materials for energy applications. This theoretical framework provides valuable insights for the systematic design and synthesis of novel 2D materials suited for hydrogen storage and adsorption purposes.
Keywords: 2D materials, DFT, hydrogen storage, porous Si₂P, boron phosphide (BP) biphenylene/graphenylene, alkali metals decoration, adsorption properties.

Information

Item Type:	Thesis
Divisions:	» Laboratory of Physics for Matter and Radiation » Faculty of Science and Technology
ePrint ID:	5449
Date Deposited:	2025-07-08
Further Information:	Google Scholar
URI:	https://www.univ-soukahras.dz/en/publication/article/5449

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