Nanoporous Boron Nitride Membranes for Helium Separation

Zhou, Sainan; Wang, Zhaojie; Wang, Maohuai; Wang, Jiahui; Wei, Shuxian; Guo, Wenyue; Lu, Xiaoqing

doi:10.1021/acsanm.9b00862

Cited by 29 publications

(14 citation statements)

References 48 publications

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“…44 As listed in Table 1, the cohesive energies of the PC 2 , PC 3 , PC 5 , and PC 6 monolayers are −6.07, −6.38, −6.85, and −6.94 eV per atom, respectively, which agree well with previous results, 29 further confirming the reliability of our calculation parameters. Moreover, it can be clearly found that the PC x monolayer becomes more stable with the increasing carbon content, and all of the cohesive energies are smaller than those of black phosphorus (−3.43 eV per atom) 45 as well as nanoporous boron nitride (−5.39 to −4.90 eV per atom), 46 suggesting that these PC x monolayers hold great promise for experimental synthesis.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Electric-Field Controllable Metal-free Materials as Efficient Electrocatalysts for Nitrogen Fixation

2021

J. Phys. Chem. C

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An electrochemical dinitrogen (N2) reduction reaction (NRR) under mild conditions has been considered as a promising and sustainable alternative to the conventional Haber–Bosch method. However, searching for an efficient, stable, and low-cost electrocatalyst is still challenging and attractive. Here, based on density functional theory, a single B atom adsorbed on a series of carbon phosphide monolayers [B/PC x single-atom catalysts (SACs), x = 2, 3, 5, and 6] was constructed as metal-free catalysts and their NRR catalytic activities were systematically investigated. Consequently, among the investigated systems, the B/PC6 SAC is identified as the most promising candidate, on which the N2 molecule can only be sufficiently activated through the enzymatic pathway with a limiting potential of −0.37 V, and importantly, it remains as a stable structure after ab initio molecular dynamics simulations at 300 K. It can be found from the electronic property calculations that the p-orbitals of the B atom have a good degree matching with the p-orbitals of the adsorbed N2 species, favoring the activation of the N2 molecule. Besides, both the N2 adsorption Gibbs free energy and the NRR-limiting overpotential decrease with the increase of the positive electric-field intensity, suggesting that an electric field can be regarded as an effective external stimulus to further improve the catalytic activity of the B/PC6 SAC. This study not only provides an eligible NRR electrocatalyst but also offers a useful tool, that is, applying an external electric field, for the NRR activity enhancement.

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Section: ■ Results and Discussionmentioning

confidence: 99%

Electric-Field Controllable Metal-free Materials as Efficient Electrocatalysts for Nitrogen Fixation

2021

J. Phys. Chem. C

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“…Permeance is an indispensable indicator to determine the displacement efficiency of N 2 over water/salt [ 3 ]. Table 1 shows the permeances of N 2 passing through SiO 2 with five interlayer structures with different porosities.…”

Section: Discussionmentioning

confidence: 99%

“…Oil has aroused growing attention as a crucial energy resource around the world [ 1 , 2 , 3 ]. Oilfield exploration technology is vigorously investigated to discover more oil resources [ 4 , 5 , 6 ].…”

Section: Introductionmentioning

confidence: 99%

“…Fang et al found that slug injection of CO 2 was a promising technology for the enhancement of oil recovery in an MD simulation. However, few studies have focused on the injection of N 2 into the interlayer [ 3 ], which could effectively open the channel for the migration of oil and gas and cause the remaining water/salt component to be the only substances in the interlayer. Therefore, it is vital to elucidate the effects of porosity on the interlayer for N 2 penetration, H 2 O displacement behavior, and the diffusion mechanism.…”

Section: Introductionmentioning

confidence: 99%

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Penetration and Displacement Behavior of N2 in Porous Interlayer Structures Containing Water/Salt Component by Molecular Dynamics Simulation

Jiang

Sima

et al. 2021

Molecules

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The penetration and displacement behavior of N2 molecules in porous interlayer structures containing a water/salt component with porosities of 4.29%, 4.73%, 5.17%, 7.22%, and 11.38% were explored using molecular dynamics simulations. The results demonstrated that the large porosity of the interlayer structures effectively enhanced the permeation and diffusion characteristics of N2. The water and salt in the interlayer structures were displaced during the injection of N2 in the porosity sequence of 4.29% < 4.73% < 5.17% < 7.22% < 11.38%. The high permeance of 7.12 × 10−6 indicated that the interlayer structures with a porosity of 11.38% have better movability. The strong interaction of approximately 15 kcal/mol between N2 and H2O had a positive effect on the diffusion of N2 and the displacement of H2O before it reached a stable equilibrium state. The distribution of N2 in porous interlayer structures and the relationship between the logarithm of permeability and breakthrough pressure were presented. This work highlighted the effects of porosity on the permeability and diffusion of N2/H2O in the interlayer, thus providing theoretical guidance for the development of petroleum resources.

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“…Translocation Energy Barrier. The energy barrier (Δ) for gas flow through a given pore can be calculated using 61…”

Section: ■ Methodsmentioning

confidence: 99%

Gas Permeability and Selectivity of a Porous WS₂ Monolayer

et al. 2021

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Atomically thin porous membranes display high selectivity for gas transport and separation. To create such systems, defect engineering of two-dimensional (2D) materials, e.g., via ion irradiation, provides an efficient route. Here, first-principles calculations are used to study the permeability of He, H2, N2, CO2, and CH4 molecules through WS2 monolayers containing vacancy-type defects. We found that (i) for most pores, regardless of the pore size, H2 exhibits large permeability (≃105 GPU), (ii) dissociation of H2 molecules and edge saturation occur when they approach the angstrom-size pores, (iii) the 1W6S pore (one W and six S atoms are removed from a WS2 monolayer) can separate H2 and N2 gases with high selectivity, and (iv) the 2W6S pore exhibits exceptionally high selectivity for separation of H2/CO2 (≃1013) and H2/CH4 (≃109). Our study advances the understanding of the mechanisms behind gas permeability and selectivity through sub-nanometer pores in WS2 and potentially other inorganic 2D materials.

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Nanoporous Boron Nitride Membranes for Helium Separation

Cited by 29 publications

References 48 publications

Electric-Field Controllable Metal-free Materials as Efficient Electrocatalysts for Nitrogen Fixation

Electric-Field Controllable Metal-free Materials as Efficient Electrocatalysts for Nitrogen Fixation

Penetration and Displacement Behavior of N2 in Porous Interlayer Structures Containing Water/Salt Component by Molecular Dynamics Simulation

Gas Permeability and Selectivity of a Porous WS₂ Monolayer

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Nanoporous Boron Nitride Membranes for Helium Separation

Cited by 29 publications

References 48 publications

Electric-Field Controllable Metal-free Materials as Efficient Electrocatalysts for Nitrogen Fixation

Electric-Field Controllable Metal-free Materials as Efficient Electrocatalysts for Nitrogen Fixation

Penetration and Displacement Behavior of N2 in Porous Interlayer Structures Containing Water/Salt Component by Molecular Dynamics Simulation

Gas Permeability and Selectivity of a Porous WS2 Monolayer

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Gas Permeability and Selectivity of a Porous WS₂ Monolayer