Metadata of CSIR Papers
View Archive Info| Field | Value | |
| Creator |
Dangi, GP
Pillai, RS Somani, RS Bajaj, HC Jasra, RV |
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| Subject |
Chemistry; Physics
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| Description |
The binding energies of H(2) molecule with metal-organic framework MOF-177 clusters at various possible interaction sites have been calculated using density functional theory. The binding energy of adsorbed H(2) molecule in MOF-177 was investigated, with the consideration of the favourable adsorption sites and the orientations at the inorganic cluster Zn(4)O and organic linker (1,3,5-benzenetribenzoate) in order to evaluate the role of these two principal components in MOF for H(2) adsorption. Our results showed that both the inorganic connector and the organic linker play an important role in the H(2) adsorption. The binding energy calculated for the inorganic cluster is 2.96-4.50 kJ mol(-1) and for the organic linker is 2.6-3.8 kJ mol(-1).
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| Publisher |
TAYLOR & FRANCIS LTDABINGDON4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
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| Date |
2011-09-20T12:03:28Z
2011-09-20T12:03:28Z 2010 |
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| Type |
Article
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| Identifier |
MOLECULAR SIMULATION
0892-7022 http://hdl.handle.net/123456789/12349 |
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| Language |
English
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