First-principles calculations to investigate structural, electronic, and thermodynamic properties of ammonia monochloroborane (NH3BH2Cl) as a promising hydrogen storage candidate

Bouhadda, Y.; Dadda, B.; Bououdina, M.; Benyelloul, Kamel; Khodja, Khadidja; Babou, A.; Aichouche, A.

doi:10.1016/j.physb.2022.414412

Cited by 3 publications

(2 citation statements)

References 25 publications

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“…The results are consistent with other reported results of H 2 and this specific surface in the small energy gap recorded in comparison to other surfaces. The small magnitude alteration in bond distances before and after the adsorption of H 2 shows that the system is in the strong physisorption region . It indicates that this surface is certainly suitable for hydrogen storage as shorter adsorption bond distances and lower energy gaps show signs of stability .…”

Section: Results and Discussionmentioning

confidence: 98%

“…The small magnitude alteration in bond distances before and after the adsorption of H 2 shows that the system is in the strong physisorption region. 40 It indicates that this surface is certainly suitable for hydrogen storage as shorter adsorption bond distances and lower energy gaps show signs of stability. 41 More so, after geometry optimization, the adsorption energies of the investigated systems were preferentially calculated, while the negative adsorption energies obtained after calculation instill that the adsorption energies computed are reported for the most probable and stable states of the studied systems with consideration of the diffused and dispersion effects in the basic functional utilized.…”

Section: Geometrical Analysis Of Model Systemsmentioning

confidence: 99%

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Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application

Eno

Louis

Akpainyang

et al. 2023

ACS Appl. Energy Mater.

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The stabilities, electronic properties, and reactivities of hydrogen interactions with Cu-, Ag-, and Au-decorated aluminum nanotubes (AlNNT), H 2 -AlNNT, H 2 -Ag@AlNNT, H 2 -Au@AlNN T, and H 2 -Cu@AlNNT, for efficient hydrogen storage were investigated using density functional theory (DFT) computations at the ωB97XD/def2svp level of theory. The electron shared by H 2 -Ag@AlNNT, H 2 -Au@AlNNT, and H 2 -Cu@AlNNT, as well as the chemical bond created with the adsorbed hydrogen molecule, indicate chemisorption from the electron localization function (ELF) analysis, which is compatible with the adsorption energies obtained. H 2 -Cu@AlNNT exhibited molecular physisorption with an average hydrogen adsorption energy (E ads ) of −0.027 eV, whereas H 2 -AlNNT, H 2 -Ag@AlNNT, and H 2 -Au@AlNNT exhibited chemisorption behavior. The molecular adsorption energies for H 2 -Ag@AlNNT and H 2 -Au@AlNNT were, respectively, −0.136 and −0.081 eV. Thus, in comparison to the other H 2 -adsorbed systems under investigation, the highest obtained adsorption energies were observed for these two decorated nanotube systems, respectively. H 2 -Ag@AlNNT and H 2 -Au@AlNNT are, therefore, better when compared to the other studied materials in terms of storage and adsorption of hydrogen molecules. Additionally, the negative value of E ads shows that the stated hydrogen molecule's adsorption is thermodynamically efficient. Also, in comparison with the Department of Energy (DOE) standard, the calculated wt % values for the studied systems were found to be 6.0 and 5.8 wt % for the AlNNT and metal-decorated systems, respectively. This is quite lower than the recommended standard; however, adsorption of more hydrogen molecules and surface engineering could improve the obtained wt %. The desorption temperature was also found to be within the required range for storage materials, according to DOE. Ab initio molecular dynamics simulation also confirms surface stability. Correspondingly, the NCI analysis reveals that the nature of the connection is linked to van der Waals forces and that the hydrogen molecule interacts well with the adsorbent surfaces. These phenomenal results enshrined probably the noble metal-decorated AlN nanotube materials as efficient reservoir materials for hydrogen storage.

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Section: Results and Discussionmentioning

confidence: 98%

Section: Geometrical Analysis Of Model Systemsmentioning

confidence: 99%

Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application

Eno

Louis

Akpainyang

et al. 2023

ACS Appl. Energy Mater.

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Exploring the capabilities of solid-state systems as a means of storing hydrogen

Chaudhry,

Sachdeva

2024

Renewable Hydrogen

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Exploring the potential of ammonia and hydrogen as alternative fuels for transportation

Azim,

Torii

2024

Open Engineering

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This study investigates the potential of hydrogen and ammonia, as alternatives for transportation fuels to tackle urgent issues concerning greenhouse gas emissions and air quality in the worldwide transportation sector. By examining studies and technological progresses, we evaluate the feasibility of transitioning to these energy options. Through an investigation of production methods, energy efficiency, environmental consequences, and infrastructure requirements, we present both the advantages and disadvantages of using hydrogen and ammonia as fuel substitutes. We spotlight production techniques such as electrolysis and renewable energy sources that could significantly decrease carbon emissions and air pollutants. Nonetheless, key challenges such as expanding infrastructure, cost-effectiveness, and safety considerations need to be resolved for adoption. Drawing on findings from research and industry developments, this article contributes to publications on transportation solutions while proposing avenues for research efforts and policy initiatives. Existing challenges and limitations are also discussed in details. In conclusion, this research underscores the significance of research endeavors and policy backing to unlock the potential of hydrogen and ammonia as sustainable transportation fuels underscoring their role in mitigating environmental impacts and promoting global sustainability objectives.

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First-principles calculations to investigate structural, electronic, and thermodynamic properties of ammonia monochloroborane (NH3BH2Cl) as a promising hydrogen storage candidate

Cited by 3 publications

References 25 publications

Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application

Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application

Exploring the capabilities of solid-state systems as a means of storing hydrogen

Exploring the potential of ammonia and hydrogen as alternative fuels for transportation

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