First-principles investigation of hydrogen storage in pristine AlN nanosheets with a biphenylene framework
Abstract
One of the most important aspects of the energy transition towards sustainable development is the efficient storage of hydrogen, for which a diverse range of materials is being studied. Here, we investigated the structural and electronic characteristics of biphenylene aluminum nitride (BP-AlN) nanosheet using density functional theory (DFT) calculations. Potential hydrogen adsorption sites were investigated and evaluated based on thermodynamic viability, as determined by the adsorption energy at these locations. The interatomic interactions and charge transfer were characterized based on Bader charges and density of states (DOS) at various concentrations of adsorbed hydrogen. The interatomic interactions were further determined using the quantum theory of atoms-in-molecules (QTAIM), which involves calculating various topological descriptors at the bond critical points. The detailed investigation of hydrogen storage in the BP-AlN nanosheet shows that the material exhibits high gravimetric and volumetric hydrogen storage capacities of 8.96 wt% and 105.41 g/L, respectively, exceeding the U.S. Department of Energy (US DOE) long-term targets of 6.5 wt% and 50 g/L. In addition, the calculated average hydrogen binding affinities range from − 0.24 to -0.29 eV/H ₂ . The efficiency of the hydrogen uptake-release cycle was evaluated by calculating the hydrogen desorption temperatures at various hydrogen concentrations, which suggests that the material can be utilized in room-temperature hydrogen storage devices. This makes BP-AlN nanosheet a viable option for safe, effective, and energy-efficient onboard hydrogen storage for light-duty hydrogen-powered vehicles.
Related
- First-principles investigation of hydrogen storage capacity, electronic, optical, mechanical, and thermodynamic properties of alkaline-metal-based K₂LiXH₆ (X = Mg, Ca) hydrides.
- Defect-Driven Catalysis and Phase Relaxation in MoS2 Nanoflower-Derived Nanosheets during Hydrogen Evolution
- Molybdenum Disulfide Bilayers Hybridized With Reduced Graphene Oxide Nanosheets for Enhanced Hydrogen Evolution Reaction
- In situ growth of SnS2 nanoplates on g-C3N4 nanosheets: an efficient nanoheterostructure for hydrogen generation
- Multifunctional Properties of Novel X2FeH5 Hydrides (X = Ca, Mg, Ba): A First-Principles Study of Hydrogen Storage, Electronic, Optical, and Mechanical Behavior
BibTeX
@article{huzaifa2026firstprinciples,
title = {{First-principles investigation of hydrogen storage in pristine AlN nanosheets with a biphenylene framework}},
author = {Muhammad Huzaifa and Muhammad Shafiq and Afsheen Razzaq and Shengwen Yang and Mohammad Nur-e-Alam and Tawfeq A AlHowiriny and Ahmed Aman and Zaheer Ul-Haq},
journal = {Scientific Reports},
year = {2026},
month = oct,
doi = {10.1038/s41598-026-73819-7},
url = {https://www.nature.com/articles/s41598-026-73819-7},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - First-principles investigation of hydrogen storage in pristine AlN nanosheets with a biphenylene framework
AU - Muhammad Huzaifa
AU - Muhammad Shafiq
AU - Afsheen Razzaq
AU - Shengwen Yang
AU - Mohammad Nur-e-Alam
AU - Tawfeq A AlHowiriny
AU - Ahmed Aman
AU - Zaheer Ul-Haq
PY - 2026
DA - 2026/10/05
JO - Scientific Reports
DO - 10.1038/s41598-026-73819-7
UR - https://www.nature.com/articles/s41598-026-73819-7
AB - One of the most important aspects of the energy transition towards sustainable development is the efficient storage of hydrogen, for which a diverse range of materials is being studied. Here, we investigated the structural and electronic characteristics of biphenylene aluminum nitride (BP-AlN) nanosheet using density functional theory (DFT) calculations. Potential hydrogen adsorption sites were investigated and evaluated based on thermodynamic viability, as determined by the adsorption energy at these locations. The interatomic interactions and charge transfer were characterized based on Bader charges and density of states (DOS) at various concentrations of adsorbed hydrogen. The interatomic interactions were further determined using the quantum theory of atoms-in-molecules (QTAIM), which involves calculating various topological descriptors at the bond critical points. The detailed investigation of hydrogen storage in the BP-AlN nanosheet shows that the material exhibits high gravimetric and volumetric hydrogen storage capacities of 8.96 wt% and 105.41 g/L, respectively, exceeding the U.S. Department of Energy (US DOE) long-term targets of 6.5 wt% and 50 g/L. In addition, the calculated average hydrogen binding affinities range from − 0.24 to -0.29 eV/H ₂ . The efficiency of the hydrogen uptake-release cycle was evaluated by calculating the hydrogen desorption temperatures at various hydrogen concentrations, which suggests that the material can be utilized in room-temperature hydrogen storage devices. This makes BP-AlN nanosheet a viable option for safe, effective, and energy-efficient onboard hydrogen storage for light-duty hydrogen-powered vehicles.
SN - 2045-2322
ER -