Compressive buckling of open-ended boron nitride nanotubes in hydrogen storage applications

2013 ◽  
Vol 50 ◽  
pp. 29-36 ◽  
Author(s):  
Salman Ebrahimi-Nejad ◽  
Ali Shokuhfar
Keyword(s):  
Boron Nitride ◽  
Hydrogen Storage ◽  
Boron Nitride Nanotubes ◽  
Compressive Buckling

scholarly journals Mechanical bending effects on hydrogen storage of Ni decorated (8, 0) boron nitride nanotube : DFT study

2019 ◽  
Vol 16 (1) ◽  
pp. 299-325
Author(s):  
Atef Elmahdy ◽  
Hayam Taha ◽  
Mohamed Kamel ◽  
Menna Tarek
Keyword(s):  
Boron Nitride ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Boron Nitride Nanotubes ◽  
Department Of Energy ◽  
Functional Theory ◽  
Activation Barriers ◽  
The Us ◽  
Adsorption Energies ◽  
Mechanical Bending

The influence of mechanical bending to tuning the hydrogen storage of Ni-functionalized of zigzag type of boron nitride nanotubes (BNNTs) has been investigated using density functional theory (DFT) with reference to the ultimate targets of the US Department of Energy (DOE). Single Ni atoms prefer to bind strongly at the axial bridge site of BN nanotube, and each Ni atom bound on BNNT may adsorb up to five, H2 molecules, with average adsorption energies per hydrogen molecule of )-1.622,-0.527 eV( for the undeformed B40N40-? = 0 , ) -1.62 , 0-0.308 eV( for the deformed B40N40-? = 15, ) -1.589,  -0.310 eV( for the deformed B40N40-? = 30, and ) -1.368-  -0.323 eV( for the deformed B40N40-? = 45 nanotubes respectively. with the H-H bonds between H2 molecules significantly elongated. The curvature attributed to the bending angle has effect on average adsorption energies per H2 molecule. With no metal clustering, the system gravimetric capacities are expected to be as large as 5.691 wt % for 5H2 Ni B40N40-? = 0, 15, 30, 45. While the desorption activation barriers of the complexes nH2 + Ni B40N40-? = 0 (n = 1-4) are outside the (DOE) domain (-0.2 to -0.6 eV), the complexes nH2 + Ni- B40N40-? = 0 (n = 5) is inside this domain. For nH2 + Ni- B40N40-? = 15, 30, 45 with (n = 1-2) are outside the (DOE) domain, the complexes nH2 + Ni- B40N40-? = 15, 30, 45 with (n = 3-5) are inside this domain. The hydrogen storage of the irreversible 4H2+ Ni- B40N40-? = 0, 2H2+ Ni- B40N40-? = 15, 30, 45 and reversible 5H2+ Ni- B40N40-? = 0, 3H2+ Ni- B40N40-? = 15, 30, 45 interactions are characterized in terms of density of states, pairwise and non-pairwise additivity, infrared, Raman, electrophilicity and molecular electrostatic potentials. Our calculations expect that 5H2- Ni- B40N40-j = 0, 15, 30, 45 complexes are promising hydrogen storage candidates.

A theoretical first principles computational investigation into the potential of aluminum-doped boron nitride nanotubes for hydrogen storage

2020 ◽  
Vol 45 (19) ◽  
pp. 11176-11189 ◽  
Author(s):  
Mehdi Noura ◽  
Abbas Rahdar ◽  
S. Maryamdokht Taimoory ◽  
John J. Hayward ◽  
S. Iraj Sadraei ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Hydrogen Storage ◽  
First Principles ◽  
Boron Nitride Nanotubes ◽  
Computational Investigation

The Research Progress of Boron Nitride Nano-Tubes in Hydrogen Storage

2014 ◽  
Vol 960-961 ◽  
pp. 57-60
Author(s):  
Ning Zhang ◽  
Fei Yi Yang ◽  
Hong Min Kan ◽  
Huan Liu ◽  
Xiao Yang Wang
Keyword(s):  
Boron Nitride ◽  
Hydrogen Storage ◽  
Energy Demand ◽  
Boron Nitride Nanotubes ◽  
Research Progress ◽  
Hydrogen Energy ◽  
Preparation Methods ◽  
Global Issues ◽  
New Energy ◽  
Combustion Of Hydrogen

There are a series of problems existing in global issues, such as the increasing energy demand, environmental pollution, haze and global warming. Thus, the hydrogen energy attracts more attention of new energy industry. The materials of hydrogen storage are ideal renewable energy carrier; the combustion of hydrogen forms water is pollution-free for the environment and releases large amounts of heat. This paper systematically introduces the structure, preparation methods, and hydrogen storage capability of boron nitride nanotubes. It also highlights the importance of boron nitride nanotubes, which we believe will play a promoting role for the hydrogen storage materials.

The effect of temperature on the compressive buckling of boron nitride nanotubes

2012 ◽  
Vol 209 (7) ◽  
pp. 1266-1273 ◽  
Author(s):  
Ali Shokuhfar ◽  
Salman Ebrahimi-Nejad ◽  
Amin Hosseini-Sadegh ◽  
Abolfazl Zare-Shahabadi
Keyword(s):  
Boron Nitride ◽  
Boron Nitride Nanotubes ◽  
Effect Of Temperature ◽  
Compressive Buckling

Ab initio study of the structures and hydrogen storage capacity of (H2)nCH4 compound

2015 ◽  
Vol 29 (13) ◽  
pp. 1550062 ◽  
Author(s):  
Minghui Wang ◽  
Xinlu Cheng ◽  
Dahua Ren ◽  
Hong Zhang ◽  
Yongjian Tang
Keyword(s):  
Boron Nitride ◽  
Hydrogen Storage ◽  
Ab Initio ◽  
Density Functional ◽  
Storage Capacity ◽  
Hexagonal Boron Nitride ◽  
Boron Nitride Nanotubes ◽  
Hydrogen Storage Capacity ◽  
Practical Applications ◽  
The Stability

The hydrogen-rich compound ( H 2)n CH 4 (for n = 1, 2, 3, 4) or for short ( H 2)n M is one of the most promising hydrogen storage materials. The ( H 2)4 M molecule is the best hydrogen-rich compound among the ( H 2)n M structures and it can reach the hydrogen storage capacity of 50.2 wt.%. However, the ( H 2)n M always requires a certain pressure to remain stable. In this work, we first investigated the binding energy of the different structures in ( H 2)n M and energy barrier of H 2 rotation under different pressures at ambient temperature, applying ab initio methods based on van der Waals density functional (vdW-DF). It was found that at 0 GPa, the ( H 2)n M is not stable, while at 5.8 GPa, the stability of ( H 2)n M strongly depends on its structure. We further investigate the Raman spectra of ( H 2)n M structures at 5.8 GPa and found the results were consistent with experiments. Excitingly, we found that boron nitride nanotubes (BNNTs) and graphite and hexagonal boron nitride ( h - BN ) can be used to store ( H 2)4 M , which give insights into hydrogen storage practical applications.

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