Comparative study of hydrogen adsorption and storage in Arsenene, Antimonene, Phosphorene, and Bismuthene quantum dots

Abstract

• Structural Analysis: Examined geometric and bonding features of Arsenene, Antimonene, Phosphorene, and Bismuthene quantum dots (QDs). • Stability: Identified Phosphorene as the most stable QD based on binding energy. • Hydrogen Storage : Highlighted Antimonene as a strong candidate for hydrogen storage. • Optical Properties : Revealed absorption shifts and stable electronic transitions in QDs. • Material Optimization : Provided insights for designing QDs for energy and electronic applications. This study explores the structural, stability, electronic, adsorption, and hydrogen storage properties of quantum dots (QDs) derived from Arsenene (As 42 ), Antimonene (Sb 42 ), Phosphorene (P 42 ), and Bismuthene (Bi 42 ). The binding energies (BE) for these QDs were calculated as 3.622 eV, 3.222 eV, 3.756 eV, and 3.302 eV, respectively, with P 42 demonstrating the highest stability. P 42 ′s strong covalent bonding and As 42 ′s balanced structural features suggest potential for enhanced stability. Hydrogen adsorption properties were analyzed, revealing Sb 42 QDs as highly promising for moderate hydrogen loads with adsorption energies (E a ) within the Department of Energy’s optimal range (−0.2 to −0.7 eV), such as −0.594 eV for Sb 42 -10H 2 . Furthermore, the hydrogen storage capacities of Sb 42 QDs exceeded other materials, achieving desorption temperatures (T D ) of 200 K for moderate loads, facilitating practical hydrogen release. Optical studies demonstrated a red shift in Sb 42 ′s absorption spectrum (λ max = 960 nm) compared to other QDs. These findings highlight the potential of Sb 42 for hydrogen storage and P 42 for stable applications, offering insights into the performance and application of QDs in advanced energy systems.