Theory and simulation on hydrogen adsorption in MOFs, COFs, and ZIFs

Sang Soo Han; William A. Goddard

Theory and simulation on hydrogen adsorption in MOFs, COFs, and ZIFs

Sang Soo Han
, William A. Goddard

Research output: Contribution to journal › Conference article › peer-review

Abstract

With ab-initio based grand canonical Monte-Carlo simulations, we studied the metal-organic frameworks (MOFs), covalent-organic frameworks (COFs), and zeolitic imidazolate frameworks (ZIFs) as hydrogen storage media. The simulations provide a good agreement with experimental H2 adsorption isotherms of the materials. In this presentation, we will show the methodolgy in detail and then discuss several strategies for the improvement of hydrogen storage in the porous materials.

Original language	English
Journal	ACS National Meeting Book of Abstracts
Publication status	Published - 1 Dec 2010
Externally published	Yes
Event	239th ACS National Meeting and Exposition - San Francisco, CA, United States Duration: 21 Mar 2010 → 25 Mar 2010

Cite this

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title = "Theory and simulation on hydrogen adsorption in MOFs, COFs, and ZIFs",

abstract = "With ab-initio based grand canonical Monte-Carlo simulations, we studied the metal-organic frameworks (MOFs), covalent-organic frameworks (COFs), and zeolitic imidazolate frameworks (ZIFs) as hydrogen storage media. The simulations provide a good agreement with experimental H2 adsorption isotherms of the materials. In this presentation, we will show the methodolgy in detail and then discuss several strategies for the improvement of hydrogen storage in the porous materials.",

author = "Han, \{Sang Soo\} and Goddard, \{William A.\}",

year = "2010",

month = dec,

day = "1",

language = "English",

journal = "ACS National Meeting Book of Abstracts",

issn = "0065-7727",

note = "239th ACS National Meeting and Exposition ; Conference date: 21-03-2010 Through 25-03-2010",

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TY - JOUR

T1 - Theory and simulation on hydrogen adsorption in MOFs, COFs, and ZIFs

AU - Han, Sang Soo

AU - Goddard, William A.

PY - 2010/12/1

Y1 - 2010/12/1

N2 - With ab-initio based grand canonical Monte-Carlo simulations, we studied the metal-organic frameworks (MOFs), covalent-organic frameworks (COFs), and zeolitic imidazolate frameworks (ZIFs) as hydrogen storage media. The simulations provide a good agreement with experimental H2 adsorption isotherms of the materials. In this presentation, we will show the methodolgy in detail and then discuss several strategies for the improvement of hydrogen storage in the porous materials.

AB - With ab-initio based grand canonical Monte-Carlo simulations, we studied the metal-organic frameworks (MOFs), covalent-organic frameworks (COFs), and zeolitic imidazolate frameworks (ZIFs) as hydrogen storage media. The simulations provide a good agreement with experimental H2 adsorption isotherms of the materials. In this presentation, we will show the methodolgy in detail and then discuss several strategies for the improvement of hydrogen storage in the porous materials.

UR - https://www.scopus.com/pages/publications/79951533098

M3 - Conference article

AN - SCOPUS:79951533098

SN - 0065-7727

JO - ACS National Meeting Book of Abstracts

JF - ACS National Meeting Book of Abstracts

T2 - 239th ACS National Meeting and Exposition

Y2 - 21 March 2010 through 25 March 2010

ER -

Theory and simulation on hydrogen adsorption in MOFs, COFs, and ZIFs

Abstract

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