Computer simulation of hydrogen physisorption in single-walled boron nitride nanotube arrays

Cheng, Jian; Ding, Rui; Liu, Yao; Ding, Z. F.; Zhang, Libo

doi:10.1016/j.commatsci.2007.01.006

Cited by 29 publications

(27 citation statements)

References 17 publications

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“…For example, at 0.5 Mpa, this ratio is 172, 209, 248, and 328% at temperatures of 273, 298, 323, and 373 K, respectively. This conclusion is in accord with those reported earlier for hydrogen adsorption [10,11,20]. Figure 6 shows the total methane uptake (v/v) isotherms for arrays with D=16.62 (12,12) and D=19.41 Å (14,14) at a temperature of 298 K. As can be seen in Fig.…”

Section: Resultssupporting

confidence: 93%

“…Various methods, such as laser ablation [5], chemical vapor deposition (CVD) [6], ball-milling [7], and a substitution reaction [8], have been invented and used to synthesize BNNTs. These materials, due to their unique physicochemical features, have been considered for various applications, especially theoretical and experimental adsorption studies-for example, the adsorption of H 2 [9][10][11][12][13][14][15][16][17][18][19][20], atomic hydrogen [21], O 2 [9,22], N 2 [9], H 2 O [9,23], Li [24,25], Be, C, F [25], Ni [26,27], Sc, Ti, V, Cr, Mn, Fe, Co, Cu, Zn, Pd, and Pt [27], and nucleobases [28]-but there is no comprehensive paper on methane adsorption in BNNTs in the literature.…”

Section: Introductionmentioning

confidence: 99%

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Methane storage in homogeneous armchair open-ended single-walled boron nitride nanotube triangular arrays: a grand canonical Monte Carlo simulation study

Mahdizadeh

Tayyari

2011

J Mol Model

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The physisorption of methane in homogeneous armchair open-ended SWBNNT triangular arrays was evaluated using grand canonical ensemble Monte Carlo simulation for tubes 11.08, 13.85, 16.62, and 19.41 Å [(8,8), (10,10), (12,12), and (14,14), respectively] in diameter, at temperatures of 273, 298, 323, and 373 K, and at fugacities of 0.5-9.0 Mpa. The intermolecular forces were modeled using the Lennard-Jones potential model. The absolute, excess, and delivery adsorption isotherms of methane were calculated for the various boron nitride nanotube arrays. The specific surface areas and the isosteric heats of adsorption, Q(st), were also studied, different isotherm models were fitted to the simulated adsorption data, and the model parameters were correlated. According to the results, it is possible to reach 108% and 140% of the US Department of Energy's target for CH(4) storage (180 v/v at 298 K and 35 bar) using the SWBNNT array with nanotubes 16.62 and 19.41 Å in diameter, respectively, as adsorbent. The results show that for a van der Waals gap of 3.4 Å, there is no interstitial adsorption except for arrays containing nanotubes with diameters of >15.8 Å. Multilayer adsorption starts to occur in arrays containing nanotubes with diameters of >16.62 Å, and the minimum pressure required for multilayer adsorption is 1.0 MPa. A brief comparison of the methane adsorption capacities of single-walled carbon and boron nitride nanotube arrays was also performed.

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Section: Resultssupporting

confidence: 93%

Section: Introductionmentioning

confidence: 99%

Methane storage in homogeneous armchair open-ended single-walled boron nitride nanotube triangular arrays: a grand canonical Monte Carlo simulation study

Mahdizadeh

Tayyari

2011

J Mol Model

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“…In this research field, one of the most important considerations is the physisorption of hydrogen on and in carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs). So far, many researchers have focused their theoretical and experimental studies on various forms of CNTs in order to determine their storage capacities [9][10][11], although some papers have investigated hydrogen physisorption in single-walled boron nitride nanotubes [12,13] and their arrays [14] using molecular simulation procedures.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen adsorption capacities of multi-walled boron nitride nanotubes and nanotube arrays: a grand canonical Monte Carlo study

et al. 2011

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Hydrogen adsorption in multi-walled boron nitride nanotubes and their arrays was studied using grand canonical Monte Carlo simulation. The results show that hydrogen storage increases with tube diameter and the distance between the tubes in multi-walled boron nitride nanotube arrays. Also, triple-walled boron nitride nanotubes present the lowest level of hydrogen physisorption, double-walled boron nitride nanotubes adsorb hydrogen better when the diameter of the inner tube diameter is sufficiently large, and single-walled boron nitride nanotubes adsorb hydrogen well when the tube diameter is small enough. Boron nitride nanotube arrays adsorb hydrogen, but the percentage of adsorbed hydrogen (by weight) in boron nitride nanotube arrays is rather similar to that found in multi-walled boron nitride nanotubes. Also, when the Langmuir and Langmuir-Freundlich equations were fitted to the simulated data, it was found that multi-layer adsorptivity occurs more prominently as the number of walls and the tube diameter increase. However, in single-walled boron nitride nanotubes with a small diameter, the dominant mechanism is monolayer adsorptivity.

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“…As CNTs can be either semiconductor or metal, depending on their diameters and helicities, the experimental results reported from different groups have been controversial particularly on their capacity of hydrogen storage. Recently, some efforts have been made to assess inorganic nanotubes such as BN and AlN nanotubes as potential hydrogen storage mediums [4][5][6].…”

Section: Introductionmentioning

confidence: 99%

The H2 dissociation on the BN, AlN, BP and AlP nanotubes: a comparative study

et al. 2011

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The thermodynamic and kinetic feasibility of H(2) dissociation on the BN, AlN, BP and AlP zigzag nanotubes has been investigated theoretically by calculating the dissociation and activation energies. We determined the BN and AlP tubes to be inert toward H(2) dissociation, both thermodynamically and kinetically. The reactions are endothermic by 5.8 and 3 kcal mol(-1), exhibiting high activation energies of 38.8 and 30.6 kcal mol(-1), respectively. Our results indicated that H(2) dissociation is thermodynamically favorable on both PB and AlN nanotubes. However, in spite of the thermodynamic feasibility of H(2) dissociation on PB types, this process is kinetically unfavorable due to partly high activation energy. Generally, we concluded that among the four studied tubes, the AlN nanotube may be an appropriate model for H(2) dissociation process, from a thermodynamic and kinetic stand point. We also indicated that H(2) dissociation is not homolytic, rather it takes place via a heterolytic bond cleavage. In addition, a comparative study has been performed on the electrical and geometrical properties of the tubes. Our analysis showed that the electrical conductivity of tubes is as follows: BP>AlP>BN>AlN depending on how to combine the electron rich and electron poor atoms.

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Computer simulation of hydrogen physisorption in single-walled boron nitride nanotube arrays

Cited by 29 publications

References 17 publications

Methane storage in homogeneous armchair open-ended single-walled boron nitride nanotube triangular arrays: a grand canonical Monte Carlo simulation study

Methane storage in homogeneous armchair open-ended single-walled boron nitride nanotube triangular arrays: a grand canonical Monte Carlo simulation study

Hydrogen adsorption capacities of multi-walled boron nitride nanotubes and nanotube arrays: a grand canonical Monte Carlo study

The H2 dissociation on the BN, AlN, BP and AlP nanotubes: a comparative study

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