Optimal isosteric heat of adsorption for hydrogen storage and delivery using metal-organic frameworks

Youn Sang Bae; Randall Q. Snurr

doi:10.1016/j.micromeso.2010.02.023

Optimal isosteric heat of adsorption for hydrogen storage and delivery using metal-organic frameworks

Youn Sang Bae, Randall Q. Snurr^*

^*Corresponding author for this work

Chemical and Biological Engineering

Research output: Contribution to journal › Article › peer-review

133 Scopus citations

Abstract

Hydrogen storage and delivery in eight representative metal-organic frameworks (MOFs) was investigated using grand canonical Monte Carlo (GCMC) simulations. The simulations demonstrate that the optimal isosteric heat of adsorption (Q_st) for maximum hydrogen delivery using MOFs is approximately 20 kJ/mol. The results also suggest that increasing the Q_st for MOFs with large surface areas (>4800 m²/g) is required to attain current hydrogen storage targets in terms of deliverable capacity.

Original language	English (US)
Pages (from-to)	300-303
Number of pages	4
Journal	Microporous and Mesoporous Materials
Volume	132
Issue number	1-2
DOIs	https://doi.org/10.1016/j.micromeso.2010.02.023
State	Published - Jul 2010

Funding

This work was supported by the Department of Energy under Award Number DE-FG36-08GO18137.

Keywords

Grand canonical Monte Carlo (GCMC) simulation
Hydrogen storage
Isosteric heat of adsorption
Metal-organic framework (MOF)

ASJC Scopus subject areas

General Chemistry
General Materials Science
Condensed Matter Physics
Mechanics of Materials

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10.1016/j.micromeso.2010.02.023

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title = "Optimal isosteric heat of adsorption for hydrogen storage and delivery using metal-organic frameworks",

abstract = "Hydrogen storage and delivery in eight representative metal-organic frameworks (MOFs) was investigated using grand canonical Monte Carlo (GCMC) simulations. The simulations demonstrate that the optimal isosteric heat of adsorption (Qst) for maximum hydrogen delivery using MOFs is approximately 20 kJ/mol. The results also suggest that increasing the Qst for MOFs with large surface areas (>4800 m2/g) is required to attain current hydrogen storage targets in terms of deliverable capacity.",

keywords = "Grand canonical Monte Carlo (GCMC) simulation, Hydrogen storage, Isosteric heat of adsorption, Metal-organic framework (MOF)",

author = "Bae, {Youn Sang} and Snurr, {Randall Q.}",

note = "Funding Information: This work was supported by the Department of Energy under Award Number DE-FG36-08GO18137. ",

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doi = "10.1016/j.micromeso.2010.02.023",

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AU - Bae, Youn Sang

AU - Snurr, Randall Q.

N1 - Funding Information: This work was supported by the Department of Energy under Award Number DE-FG36-08GO18137.

PY - 2010/7

Y1 - 2010/7

N2 - Hydrogen storage and delivery in eight representative metal-organic frameworks (MOFs) was investigated using grand canonical Monte Carlo (GCMC) simulations. The simulations demonstrate that the optimal isosteric heat of adsorption (Qst) for maximum hydrogen delivery using MOFs is approximately 20 kJ/mol. The results also suggest that increasing the Qst for MOFs with large surface areas (>4800 m2/g) is required to attain current hydrogen storage targets in terms of deliverable capacity.

AB - Hydrogen storage and delivery in eight representative metal-organic frameworks (MOFs) was investigated using grand canonical Monte Carlo (GCMC) simulations. The simulations demonstrate that the optimal isosteric heat of adsorption (Qst) for maximum hydrogen delivery using MOFs is approximately 20 kJ/mol. The results also suggest that increasing the Qst for MOFs with large surface areas (>4800 m2/g) is required to attain current hydrogen storage targets in terms of deliverable capacity.

KW - Grand canonical Monte Carlo (GCMC) simulation

KW - Hydrogen storage

KW - Isosteric heat of adsorption

KW - Metal-organic framework (MOF)

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JF - Microporous and Mesoporous Materials

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Optimal isosteric heat of adsorption for hydrogen storage and delivery using metal-organic frameworks

Abstract

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Keywords

ASJC Scopus subject areas

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