Structural and energetic factors in designing a nanoporous sorbent for hydrogen storage

Kuchta, B; Firlej, Lucyna; Cepel, Raina; Pfeifer, Peter; Wexler, Carlos

doi:10.1016/j.colsurfa.2010.01.020

Cited by 29 publications

(28 citation statements)

References 33 publications

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“…It is commonly agreed that quantum effects play a non‐negligible role when modelling hydrogen adsorption at low temperatures because of the low mass of the H 2 molecule 47. At room temperature, however, the magnitude of the quantum correction is negligible, and it is possible to use the Buch parameters without further corrections 48. The LJ parameters, which are placed at the centre of mass of the H 2 molecule, were combined with a partial charge model consisting of three point charges, a negative charge of –2 q located at the centre of mass, and positive charges of + q located at the atomic positions.…”

Section: Methodsmentioning

confidence: 99%

Gas Adsorption Properties and Selectivity in Cu^II/Adeninato/Carboxylato Metal–Biomolecule Frameworks

et al. 2012

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Herein we report the analysis of the porosity of a family of MBioFs with formula [Cu 2 (μ 3 -ade) 2 (μ-OOCCH 3 ) 2 ] n (compound 1), [Cu 2 (μ 3 -ade) 2 (μ-OOCCH 2 CH 3 ) 2 ] n (compound 2) and [Cu 2 (μ 3 -ade) 2 (μ-OOC(CH 2 ) 2 CH 3 ) 2 ] n (compound 3) [ade = adeninato], by means of the measurements of N 2 (77 K), CO 2 (273 K) and H 2 (77 K) experimental adsorption isotherms. The experimental results for each adsorptive species show that the uptake capacity decreases on increasing the length of the aliphatic chain of the carboxylato ligand. Although, in general, all compounds show a moderate experimental uptake capacity, the amount of CO 2 adsorbed in compound 1 exceeds the values reported for many other wellknown MOFs, which is related to the presence of the Watson-Crick face in the pore wall. The experimental data of all compounds is discussed on the basis of simulated isotherms computed from grand canonical Monte Carlo (GCMC) calculations. To assess the suitability of pores decorated by the [a]

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Section: Methodsmentioning

confidence: 99%

Gas Adsorption Properties and Selectivity in Cu^II/Adeninato/Carboxylato Metal–Biomolecule Frameworks

et al. 2012

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“…However, structural modifications creating additional adsorption surface do not automatically increase the amount adsorbed (Kuchta et al 2010a(Kuchta et al , 2010b. By themselves, these structural modifications lead to a strong structural heterogeneity and (usually) to a lower uptake.…”

Section: Discussionmentioning

confidence: 96%

A review of boron enhanced nanoporous carbons for hydrogen adsorption: numerical perspective

Kuchta¹,

Firlej

Roszak

et al. 2010

Adsorption

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We review the current achievements in the numerical studies of adsorption of molecular hydrogen in boron substituted nanoporous carbons. We show that the enhanced attraction of H-2 by boron-substituted all-carbon structures may allow designing new porous materials with modulated capacity for hydrogen adsorption. Such new structures are characterized by modification of energy landscape of adsorbing surfaces extending beyond the vicinity of substituted atom over several graphene carbon sites, and show strong surface heterogeneity. Although the theoretical conception and description of boron-substituted carbons made a considerable progress during the last decade, the preparation of these materials involves tedious procedures and still needs to be improved

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“…This option has been used. In particular, the calculations of hydrogen adsorption and storage in nanoporous, carbon-based sorbents [62,63,80,81,[85][86][87][88] have shown that: (i) low-temperature adsorption in pure porous carbons is very promising; (ii) graphene-like porous carbons can meet the DOE targets even at room temperature if the substrate-adsorbate interaction is strengthened by a modification of surface properties. Higher active adsorption surfaces are also necessary, although their quan-titative effect would depend on the surface topology.…”

Section: Activated Carbon With Local Graphene-like Pore Wall Structurmentioning

confidence: 99%

Absorption of atomic and molecular species in carbon cellular structures (Review article)

Krainyukova

Kuchta

Firlej

et al. 2020

Low Temperature Physics

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The paper presents a brief review of the recent developments in the field of absorption of atomic and molecular species in carbon cellular structures. Such absorbing objects can be distinctly recognized among a large family of carbon porous materials owing to potential and already observed in experiments very high capacity to soak and to keep inside different substances, which at usual conditions outside the porous matrices may often stay only in a gaseous form. High capacity filling is attained owing to single graphene-like walls separating different cells in the whole structures providing their lightweight. This property of cellular structures makes them very promising for numerous technological applications such as hydrogen storage in fuel cells and molecular sieving in membranes made from such structures or for their usage in microelectronics, photovoltaics and production of Li-ion batteries. Independently of the targeted applications gases are good candidates for probing tests of carbon matrices themselves.

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Structural and energetic factors in designing a nanoporous sorbent for hydrogen storage

Cited by 29 publications

References 33 publications

Gas Adsorption Properties and Selectivity in Cu^II/Adeninato/Carboxylato Metal–Biomolecule Frameworks

Gas Adsorption Properties and Selectivity in Cu^II/Adeninato/Carboxylato Metal–Biomolecule Frameworks

A review of boron enhanced nanoporous carbons for hydrogen adsorption: numerical perspective

Absorption of atomic and molecular species in carbon cellular structures (Review article)

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Structural and energetic factors in designing a nanoporous sorbent for hydrogen storage

Cited by 29 publications

References 33 publications

Gas Adsorption Properties and Selectivity in CuII/Adeninato/Carboxylato Metal–Biomolecule Frameworks

Gas Adsorption Properties and Selectivity in CuII/Adeninato/Carboxylato Metal–Biomolecule Frameworks

A review of boron enhanced nanoporous carbons for hydrogen adsorption: numerical perspective

Absorption of atomic and molecular species in carbon cellular structures (Review article)

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Product

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Gas Adsorption Properties and Selectivity in Cu^II/Adeninato/Carboxylato Metal–Biomolecule Frameworks

Gas Adsorption Properties and Selectivity in Cu^II/Adeninato/Carboxylato Metal–Biomolecule Frameworks