Competitive adsorption of CO2/CH4 in porous boron nitride nanomaterials

Lu, Xiaoqing; Zhang, Mingmin; Jin, Dongliang; Dang, Yong; Zhou, Sainan; Wei, Shuxian; Zhu, Houyu; Zhao, Lianming

doi:10.1016/j.matlet.2015.09.036

Cited by 19 publications

(8 citation statements)

References 22 publications

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“…On the other hand, Lu et al 56 conclude that a higher selectivity and adsorption capacity is observed for CO 2 as Figure 11. Observe how the different colors depict the various ranges for the value of sign(λ 2 )ρ on the surface.…”

Section: ■ Discussionmentioning

confidence: 95%

“…Important contributions have been presented in some pioneering studies by analyzing the adsorption energies of CO 2 53 , 54 and CH 4 55 on the outer wall of BN nanostructures. They report an adsorption energy value | E ads | = 0.17 eV for (5,5) BNNT-CO 2 , 53 which compares fairly well with ours | E ads | = 0.12 e V for (7,7) BNNT-CO 2 , obtained via DFT/PBE/6-31G(d), without dispersion corrections.…”

Section: Discussionmentioning

confidence: 99%

“…On the other hand, Lu et al conclude that a higher selectivity and adsorption capacity is observed for CO 2 as compared to CH 4 on porous BN materials, due to a cooperative effect on the characteristics of pores and electrostatic interactions.…”

Section: Discussionmentioning

confidence: 99%

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Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study

García-Toral

Báez

et al. 2021

ACS Omega

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Based on density functional theory (DFT) and the semiempirical method PM7, we analyze the encapsulation process of polluting gases and/or their adsorption on different sites, viz., on the inner wall, the outer wall, and on the boron nitride (BN) nanotube ends, with chirality (7,7) armchair. DFT calculations are performed using the Perdew–Burke–Ernzerhof (PBE) functional and the M06-2X method through the 6-31G(d) divided valence orbitals as an atomic basis. Various geometrical configurations were optimized by minimizing the total energy for all analyzed systems, including the calculation of vibrational frequencies, which were assumed to be of a nonmagnetic nature, and where the total charge was kept neutral. Results are interpreted in terms of adsorption energy and electronic force, as well as on the analysis of quantum molecular descriptors for all systems considered. The study of six molecules, namely, CCl 4 , CS 2 , CO 2 , CH 4 , C 4 H 10 , and C 6 H 12 , in gas phase is addressed. Our results show that C 4 H 10 , C 6 H 12 , and CCl 4 are chemisorbed on the inner surfaces (encapsulation) and on the nanotube ends. In contrast, the other molecules CS 2 , CO 2 , and CH 4 show weak interaction with the nanotube surface, leading thereby to physisorption. Our findings thus suggest that this kind of polluting gases can be transported within nanotubes by encapsulation.

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Section: ■ Discussionmentioning

confidence: 95%

Section: Discussionmentioning

confidence: 99%

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Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study

García-Toral

Báez

et al. 2021

ACS Omega

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“…Exploring an effective technology to separate He from natural gas, including alkane, carbon dioxide, nitrogen, inert gases, and trace acid gases, is a necessary and urgent task for practical applications . Membrane separation using 2D materials − demonstrates superior advantages for He purification, especially for BN nanosheets because of its good mechanical strength, high resistance to oxidation, and high thermal conductivity and stability even under harsh conditions. Perfect BN nanosheet can completely block the penetration of all atoms and molecules, thus porous BN nanosheets with precise pore size would be an ideal material to separate special gas from its mixtures .…”

Section: Introductionmentioning

confidence: 99%

Nanoporous Boron Nitride Membranes for Helium Separation

Zhou

Wang

et al. 2019

ACS Appl. Nano Mater.

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Porous boron nitride (BN) membranes PBN-BH, PBN-BNH, and PBN-NH were designed as promising membranes for purifying He from natural gas by using density functional theory. The three BN membranes were precisely regulated to form suitable pore sizes with high stability for He separation. The PBN-BH membrane exhibited ultrahigh selectivities of He over Ne, Ar, N2, CO2, and CH4, which were approximately 106–1066 times larger than those of the two other structures. Among the three membranes, PBN-BH exhibited the highest He selectivity over CH4 of 5 × 1079 at 300 K, far better than previously reported findings. With the shortened B–H bond, PBN-NH presented unexceptionable He permeances of >0.23 mol m–2 s–1 Pa–1 at 300 K. The most stable adsorption configurations and their corresponding adsorption energies confirmed that weak van der Waals interactions dominated between the gases and the porous BN membranes. The minimum energy pathways, energy profiles, and electron density isosurfaces were analyzed to elucidate the significant impact of precise pore size on the selectivities of He over other gases and permeances passing through porous BN membranes.

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“…These models can also be used to gain molecular level insights into the adsorption processes and guide the development of applications. Among the few studies on the topic, the computational work of Lu et al 50 is significant. The authors used DFT and grand canonical Monte Carlo simulations to investigate the competitive adsorption of a CO2/CH4 mixture in porous BN.…”

mentioning

confidence: 99%

Gas Adsorption in Amorphous Porous Boron Oxynitride: Grand Canonical Monte Carlo Simulations and Experimental Determination

Shankar¹,

Marchesini²,

Müller³

et al. 2021

Preprint

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Amorphous boron nitride doped with oxygen, boron oxynitride, BNO, is a porous material stable at high pressures and elevated temperatures with potential uses in adsorption-based separation processes at the industrial scale. We present here a molecular model capable of accurately predicting gas sorption in porous BNO solely from the knowledge of the basic experimental characteristics, i.e. overall chemical composition and porosity. With this information, the adsorbent is described atomistically by a complex 3-D pore network built by random packing of nanoflakes. The adsorption may then be evaluated by employing Grand Canonical Monte Carlo with classical forcefields. We report sorption isotherms for CO2, N2 and CH4 on BNO at low (< 1 bar) and high (0 – 20 bar) pressures, across a range of temperatures (283 – 313 K), which are well predicted by the molecular model. While the experimental measurement of multi-component isotherms under such conditions is a challenging task, molecular simulations provide predictions without the need of additional information. As an example, CO2/N2 and CO2/CH4 binary mixture isotherms, at conditions relevant to post combustion CO2 capture and natural gas sweetening, are computed. Overall, the model provides fundamental insight, which is useful in the design and optimization of porous BNObased adsorbents for molecular separations.

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Competitive adsorption of CO2/CH4 in porous boron nitride nanomaterials

Cited by 19 publications

References 22 publications

Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study

Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study

Nanoporous Boron Nitride Membranes for Helium Separation

Gas Adsorption in Amorphous Porous Boron Oxynitride: Grand Canonical Monte Carlo Simulations and Experimental Determination

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