Hydrogen storage in boron nitride nanomaterials studied by TG/DTA and cluster calculation

Oku, Takeo; Kuno, Masaki; Narita, Ichihito

doi:10.1016/j.jpcs.2003.10.033

Cited by 101 publications

(55 citation statements)

References 25 publications

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“…These advantages indicate a simpler fabrication method compared to the ordinary arc-discharge methods. Although gas storages of hydrogen and argon in carbon nanotubes have been reported, there are few reports for gas storage in BN fullerene materials and for calculations [21]. Weight increase of the sample in TG measurements was observed as shown in Figure 3.…”

Section: Hydrogen Storage In Boron Nitride Nanomaterials Studied By Tmentioning

confidence: 94%

“…Since there is a big difference in the size and density of the produced BN nanocapsules/nanotubes and other powders, it is believed that this method would be effective for separation of BN nanomaterials [20]. After separation of BN nanomaterials, hydrogen storage was measured by TG/DTA at temperatures in the range of 20-300 °C in H2 atmosphere [21]. To search the optimized structure of B99N99 and B36N36 with H2 molecules, semi-empirical molecular orbital calculations (parameterized model revision 3, PM3) were performed.…”

Section: Experimental Procedures and Calculation Methodsmentioning

confidence: 99%

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Hydrogen Storage in Boron Nitride and Carbon Nanomaterials

Oku

2014

Energies

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Boron nitride (BN) nanomaterials were synthesized from LaB6 and Pd/boron powder, and the hydrogen storage was investigated by differential thermogravimetric analysis, which showed possibility of hydrogen storage of 1-3 wt%. The hydrogen gas storage in BN and carbon (C) clusters was also investigated by molecular orbital calculations, which indicated possible hydrogen storage of 6.5 and 4.9 wt%, respectively. Chemisorption calculation was also carried out for B24N24 cluster with changing endohedral elements in BN cluster to compare the bonding energy at nitrogen and boron, which showed that Li is a suitable element for hydrogenation to the BN cluster. The BN cluster materials would store H2 molecule easier than carbon fullerene materials, and its stability for high temperature would be good. Molecular dynamics calculations showed that a H2 molecule remains stable in a C60 cage at 298 K and 0.1 MPa, and that pressures over 5 MPa are needed to store H2 molecules in the C60 cage.

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Section: Hydrogen Storage In Boron Nitride Nanomaterials Studied By Tmentioning

confidence: 94%

Section: Experimental Procedures and Calculation Methodsmentioning

confidence: 99%

Hydrogen Storage in Boron Nitride and Carbon Nanomaterials

Oku

2014

Energies

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“…9 Also it was recently reported from theoretical studies that BN fullerene materials have hydrogen storage capacities larger than carbon fullerene materials. 10,11 Ma et al 12 showed that their multiwalled bamboolike BNNTs had the hydrogen storage capacity of about 2.6 wt % at room temperature. On the other hand, Tang et al 13 found that their BNNTs with collapsed structures absorbed 4.2-wt % hydrogen at room temperature.…”

Section: Introductionmentioning

confidence: 99%

The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFFHBN development

Han

Kang²,

Lee³

et al. 2005

The Journal of Chemical Physics

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We present a new reactive force field ReaxFF HBN derived to accurately model large molecular and condensed phase systems of H, B, and N atoms. ReaxFF HBN has been tested against quantum calculation data for B-H, B-B, and B-N bond dissociations and for H-B-H, B-N-B, and N-B-N bond angle strain energies of various molecular clusters. The accuracy of the developed ReaxFF HBN for B-N-H systems is also tested for ͑i͒ H-B and H-B bond energies as a function of out of plane in H-B͑NH 2 ͒ 3 and H -N͑BH 2 ͒ 3 , respectively, ͑ii͒ the reaction energy for the B 3 N 3 H 6 +H 2 → B 3 N 3 H 8 , and ͑iii͒ crystal properties such as lattice parameters and equations of states for the hexagonal type ͑h-BN͒ with a graphite structure and for the cubic type ͑c-BN͒ with a zinc-blende structure. For all these systems, ReaxFF HBN gives reliable results consistent with those from quantum calculations as it describes well bond breaking and formation in chemical processes and physical properties. Consequently, the molecular-dynamics simulation based on ReaxFF HBN is expected to give a good description of large systems ͑Ͼ2000 atoms even on the one-CPU machine͒ with hydrogen, boron, and nitrogen atoms.

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“…These results indicate the excellent storage ability of carbon nanotubes although the evaluation of hydrogen storage measurements is necessary. Recently, several studies on H 2 gas storage in boron nitride (BN) nanomaterials have been reported, as listed in Table 1 [8][9][10][11][12]. BN nanomaterials are expected in prospective application because BN nanomaterials provide good stability at high temperatures with high electronic insulation in air.…”

Section: Introductionmentioning

confidence: 99%

Molecular orbital calculations of hydrogen storage in carbon and boron nitride clusters

Koi¹,

Oku

2004

Science and Technology of Advanced Materials

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Hydrogen gas storage ability in carbon and boron nitride (BN) clusters was investigated by molecular orbital calculations. From single point energy calculations, H 2 molecules would enter from hexagonal rings of C 60 and B 36 N 36 clusters and octagonal rings of B 24 N 24 cluster because of lower energy barrier. Chemisorption calculation of hydrogen for BN clusters showed that hydrogen bonding with nitrogen atoms was more stable than that with boron atoms. Stability of H 2 molecules in BN clusters seems to be higher than that of carbon clusters. q

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Hydrogen storage in boron nitride nanomaterials studied by TG/DTA and cluster calculation

Cited by 101 publications

References 25 publications

Hydrogen Storage in Boron Nitride and Carbon Nanomaterials

Hydrogen Storage in Boron Nitride and Carbon Nanomaterials

The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFFHBN development

Molecular orbital calculations of hydrogen storage in carbon and boron nitride clusters

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