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Hydrogen adsorption on Ti containing organometallic structures grafted on silsesquioxanes

Q. X. Bao ; H. Zhang ; Shiwu Gao (Institutionen för teknisk fysik, Kondenserade materiens teori) ; X. D. Li ; X. L. Cheng
Structural Chemistry (1040-0400). Vol. 21 (2010), 5, p. 1111-1116.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: Silsequioxanes, Density functional calculations, Hydrogen storage, Adsorption, walled carbon nanotubes, polyhedral oligomeric silsesquioxane, storage, nanocomposites, framework

Denna post skapades 2010-10-07. Senast ändrad 2016-10-17.
CPL Pubid: 127312


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