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Hydrogen adsorption...
Hydrogen adsorption on Ti containing organometallic structures grafted on silsesquioxanes
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- Bao, Q. X. (author)
- Sichuan University
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- Zhang, H. (author)
- Sichuan University
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- Gao, Shiwu, 1963 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Li, X. D. (author)
- Sichuan University
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- Cheng, X. L. (author)
- Sichuan University
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(creator_code:org_t)
- 2010-08-10
- 2010
- English.
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In: Structural Chemistry. - : Springer Science and Business Media LLC. - 1040-0400 .- 1572-9001. ; 21:5, s. 1111-1116
- Related links:
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Abstract
Subject headings
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- The adsorption of hydrogen molecule on a novel structure of Ti containing organometallic complexes grafted on silsequioxanes (SQ, H8Si8O12) was investigated by means of DFT method. The hydrogen adsorption properties of the complex structures TiRH7Si8O12 (R = C4H3, C5H4, C6H5) keep almost the same as that of corresponding Ti containing organometallic complexes. Moreover, these complex structures can avoid the problem of transition metal clustering which is a disadvantage for hydrogen adsorption. The maximum number of hydrogen molecules adsorbed was still determined by 18 electron rule, that is to say 5, 4, and 4 H-2 molecules for TiRH7Si8O12 with R = C4H3, C5H4, and C6H5, respectively. At the same time, all the average binding energy of H-2 is located in 0.2-1.0 eV, which is an advantage for hydrogen storage at ambient conditions. Therefore, the materials studied here may provide some enlightenment for developing new types of hydrogen storage materials.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- Density functional calculations
- framework
- Silsequioxanes
- Adsorption
- Hydrogen storage
- polyhedral oligomeric silsesquioxane
- nanocomposites
- walled carbon nanotubes
- storage
Publication and Content Type
- art (subject category)
- ref (subject category)
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