Hydrogen adsorption on Ti containing organometallic structures grafted on silsesquioxanes
Journal article, 2010

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.

Density functional calculations




Hydrogen storage

polyhedral oligomeric silsesquioxane


walled carbon nanotubes



Q. X. Bao

Sichuan University

H. Zhang

Sichuan University

Shiwu Gao

Chalmers, Applied Physics, Condensed Matter Theory

X. D. Li

Sichuan University

X. L. Cheng

Sichuan University

Structural Chemistry

1040-0400 (ISSN) 1572-9001 (eISSN)

Vol. 21 5 1111-1116

Subject Categories

Physical Sciences



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