Grand canonical Monte Carlo simulation of hydrogen physisorption in single-walled boron nitride nanotubes

Cheng, Jian; Zhang, Libo; Ding, Rui; Ding, Z. F.; Wang, Xiao; Wang, Zhi

doi:10.1016/j.ijhydene.2007.02.037

Cited by 36 publications

(37 citation statements)

References 18 publications

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“…The geometrical structure of C 48 B 12 As shown in Fig. 1(a), the minimum energy structure of C 48 B 12 includes two triphenylene-type units that constitute the top and bottom portion of the buckyball.…”

Section: Resultsmentioning

confidence: 99%

“…This binding mechanism has been confirmed in the Ca-coated systems reported previously. 18,29,32,34,42 C. Adsorption of molecular hydrogen on Ca-decorated C 48 B 12 To know the binding mode of H 2 molecules, they are allowed to approach the Ca atoms in different orientations. The adsorption strength of H 2 molecules is measured by the adsorption energy (E ad ) which is defined as…”

Section: B the Geometrical And Electronic Structures Of Ca-decoratedmentioning

confidence: 99%

“…[6][7][8][9][10] In particular, boron/carbon-based nanomaterials have received a great deal of attention due to their light weights, high surface to volume ratio and the tunable size-dependent properties. [11][12][13] Nevertheless, it has been demonstrated that pure boron/carbon materials are not favorable for hydrogen storage because they interact weakly with hydrogen. 14,15 Boron/carbon-based nanostructures functionalized by metal atoms have been a subject of active study.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical study of hydrogen adsorption on Ca-decorated C48B12 clusters

Peng-Tang

Chen

2015

AIP Advances

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The hydrogen adsorption on Ca-decorated C 48 B 12 clusters is studied using density functional theory. The favorable binding site for Ca atom is the hexagonal C 4 B 2 rings. The strong interaction between Ca atoms and C 48 B 12 cluster hinders the aggregation of Ca atoms on the cluster surface. C 48 B 12 is an electron deficient system with a large electron affinity of 2.952 eV. The decorated Ca atoms transfer their electrons to the cluster easily. The net charges on the Ca atoms are in the range of

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Section: Resultsmentioning

confidence: 99%

Section: B the Geometrical And Electronic Structures Of Ca-decoratedmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Theoretical study of hydrogen adsorption on Ca-decorated C48B12 clusters

Peng-Tang

Chen

2015

AIP Advances

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“…23 Cheng et al studied hydrogen physisorbed in single wall boron nitride nanotube (BNNT) bundles using the grand canonical Monte Carlo (GCMC) method. 24 Baierle et al…”

Section: Introductionmentioning

confidence: 99%

A quantum chemistry study of curvature effects on boron nitride nanotubes/nanosheets for gas adsorption

Sha

Faller

2016

Phys. Chem. Chem. Phys.

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Quantum chemistry calculations were performed to investigate the effect of the surface curvature of a Boron Nitride (BN) nanotube/nanosheet on gas adsorption. Curved boron nitride layers with different curvatures interacting with a number of different gases including noble gases, oxygen, and water on both their convex and concave sides of the surface were studied using density functional theory (DFT) with a high level dispersion corrected functional. Potential energy surfaces of the gas molecules interacting with the selected BN surfaces were investigated. In addition, the charge distribution and electrostatic potential contour of the selected BN surfaces are discussed. The results reveal how the curvature of the BN surfaces affects gas adsorption. In particular, small curvatures lead to a slight difference in the physisorption energy, while large curvatures present distinct potential energy surfaces, especially for the short-range repulsion.

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“…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%

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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Grand canonical Monte Carlo simulation of hydrogen physisorption in single-walled boron nitride nanotubes

Cited by 36 publications

References 18 publications

Theoretical study of hydrogen adsorption on Ca-decorated C48B12 clusters

Theoretical study of hydrogen adsorption on Ca-decorated C48B12 clusters

A quantum chemistry study of curvature effects on boron nitride nanotubes/nanosheets for gas adsorption

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

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