A computational study of carbon dioxide adsorption on solid boron

Sun, Qiao; Wang, Meng; Li, Zhen; Du, Aijun; Searles, Debra J.

doi:10.1039/c4cp00044g

Cited by 36 publications

(48 citation statements)

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“…Among the solid sorbent studies, nanotubes [15] and metal-organic frameworks [7] have been found to be excellent solid CO 2 sorbents at a low cost. Theoretically, boron-based nano-materials have also been predicted to be effective for CO 2 capture [14,[16][17][18]. Recent work by Sun et al reported that B 80 fullerene has great potential to capture CO 2 and can separate CO 2 from H 2 , N 2 , and CH 4 [17].…”

Section: Introductionmentioning

confidence: 96%

“…The criteria for an ideal CO 2 sorbent are high capacity, high selectivity, fast adsorption/desorption kinetics, good mechanical properties, high hydrothermal and chemical stability, as well as low cost of synthesis [13]. Solid sorbents have shown many potential advantages, including fast adsorption kinetics and low regeneration energy compared to amine-based CO 2 capture [11,14]. Among the solid sorbent studies, nanotubes [15] and metal-organic frameworks [7] have been found to be excellent solid CO 2 sorbents at a low cost.…”

Section: Introductionmentioning

confidence: 99%

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Modelling CO 2 adsorption and separation on experimentally-realized B 40 fullerene

Gao

Jiao

et al. 2015

Computational Materials Science

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Section: Introductionmentioning

confidence: 96%

Section: Introductionmentioning

confidence: 99%

Modelling CO 2 adsorption and separation on experimentally-realized B 40 fullerene

Gao

Jiao

et al. 2015

Computational Materials Science

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“…This method has been used to successfully determine the interactions between some gases and boron nitride nanotubes, boron nitride nanosheets, boron carbon nanotubes, and boron nanomaterials. [45][46][47][48] The self-consistent field (SCF) procedure was used with a convergence threshold of 10 -6 au on energy and electron density. The direct inversion of the iterative subspace technique developed by Pulay is used with a subspace size 6 to speed up SCF convergence on these systems.…”

Section: Methodsmentioning

confidence: 99%

In-plane graphene/boron-nitride heterostructures as an efficient metal-free electrocatalyst for the oxygen reduction reaction

Sun

et al. 2016

Nanoscale

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. (2016). In-plane graphene/boron-nitride heterostructures as an efficient metal-free electrocatalyst for the oxygen reduction reaction. Nanoscale, 8 (29), 14084-14091. In-plane graphene/boron-nitride heterostructures as an efficient metalfree electrocatalyst for the oxygen reduction reaction AbstractExploiting metal-free catalysts for the oxygen reduction reaction (ORR) and understanding their catalytic mechanisms are vital for the development of fuel cells (FCs). Our study has demonstrated that in-plane heterostructures of graphene and boron nitride (G/BN) can serve as an efficient metal-free catalyst for the ORR, in which the C-N interfaces of G/BN heterostructures act as reactive sites. The formation of water at the heterointerface is both energetically and kinetically favorable via a four-electron pathway. Moreover, the water formed can be easily released from the heterointerface, and the catalytically active sites can be regenerated for the next cycle. Since G/BN heterostructures with controlled domain sizes have been successfully synthesized in recent reports (e.g. Nat. Nanotechnol., 2013, 8, 119), our results highlight the great potential of such heterostructures as a promising metal-free catalyst for the ORR in FCs. Exploiting metal-free catalysts for the oxygen reduction reaction (ORR) and understanding their catalytic mechanisms are vital for the development of fuel cells (FCs). Our study has demonstrated that in-plane heterostructures of graphene and boron nitride (G/BN) can serve as an efficient metal-free catalyst for the ORR, in which the C-N interfaces of G/BN heterostructures act as reactive sites. The formation of water at the heterointerface is both energetically and kinetically favorable via a four-electron pathway. Moreover, the water formed can be easily released from the heterointerface, and the catalytically active site s can be regenerated for the next cycle. Since G/BN heterostructures with controlled domain sizes have been successfully synthesized in recent reports (e.g. Nat. Nanotechnol., 2013, 8, 119), our results highlight the great potential of such heterostructures as a promising metal-free catalyst for ORR in FCs.

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“…The big differences between these configurations and adsorption energies indicate that the negatively charged B 36 N 36 has high selectivity towards removal of N 2 from CH 4 , so B 36 N 36 can serve as a good candidate for natural gas purification. Previously we have studied N 2 capture on solid boron, and we found that the adsorption energies of N 2 on the surfaces of the solid boron, such as α-B 12 and γ-B 28 Na supporting information. The adsorption energies of the two gases on the adsorbent with neutral and 1e -states are weaker and bond distances between the gases and the adsorbent with the two states are longer at the PBE level than those of at the PBE-D level.…”

Section: Resultsmentioning

confidence: 99%

“…This calculational level has been used to successfully study adsorptions, desorption and the reaction mechanisms of some gases on boron-containing nanomaterials. 5,[25][26][27][28] The adsorption energies (E ads ) of N 2 and CH 4 on B 36 N 36 are calculated from Eq. (1): E ads = (E B36N36 + E gas ) -E B36N36-gas…”

Section: Methodsmentioning

confidence: 99%

Charged-Controlled Separation of Nitrogen from Natural Gas Using Boron Nitride Fullerene

Sun

et al. 2014

J. Phys. Chem. C

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Natural gas (the main component is methane) has been widely used as a fuel and raw material in industry. Removal of nitrogen (N 2 ) from methane (CH 4 ) can reduce the cost of natural gas transport and improve its efficiency. However, their extremely similar size increases the difficulty of separating N 2 from CH 4 . In this study, we have performed a comprehensive investigation of N 2 and CH 4 adsorption on different charge states of boron nitride (BN) nanocage fullerene, B 36 N 36 , by using a density functional theory approach. The calculational results indicate that B 36 N 36 in the negatively charged state has high selectivity in separating N 2 from CH 4 . Moreover, once the extra electron is removed from the BN nanocage, the N 2 will be released from the material. This study demonstrates that the B 36 N 36 fullerene can be used as a highly selective and reusable material for the separation of N 2 from CH 4 . The study also provides a clue to experimental design and application of BN nanomaterials for natural gas purification. Keywordscontrolled, separation, nitrogen, natural, charged, gas, fullerene, boron, nitride Disciplines Engineering | Physical Sciences and Mathematics Publication DetailsSun, Q., Sun, C., . Charged-controlled separation of nitrogen from natural gas using boron nitride fullerene. Abstract: Natural gas (the main component is methane) has been widely used as a fuel and raw material in industry. Removal of nitrogen (N 2 ) from methane (CH 4 ) can reduce the cost of natural gas transport and improve its efficiency. However, their extremely similar size increases the difficulty of separation N 2 from CH 4. In this study, we have performed a comprehensive investigation of N 2 and CH 4 adsorption on different charge states of boron nitride (BN) nanocage fullerene, B 36 N 36 , by using a density functional theory approach. The calculational results indicate that B 36 N 36 in the negatively charged state has high selectivity in separating N 2 from CH 4 . Moreover, once the extra electron is removed from the BN nanocage, the N 2 will be released from the material. This study demonstrates that the B 36 N 36 fullerene can be used as a highly selective and reusable material for the separation of N 2 from CH 4 . The study also provides a clue to experimental design and application of BN nanomaterials for natural gas purification.

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A computational study of carbon dioxide adsorption on solid boron

Abstract: The study demonstrates these “electron deficient” boron solids can capture CO2 on their basic sites due to Lewis acid–base interactions.

Cited by 36 publications

References 36 publications

Modelling CO 2 adsorption and separation on experimentally-realized B 40 fullerene

Modelling CO 2 adsorption and separation on experimentally-realized B 40 fullerene

In-plane graphene/boron-nitride heterostructures as an efficient metal-free electrocatalyst for the oxygen reduction reaction

Charged-Controlled Separation of Nitrogen from Natural Gas Using Boron Nitride Fullerene

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