Hydrogen adsorption on Ti containing organometallic structures grafted on silsesquioxanes

作者：Bao Qiu Xia; Zhang Hong^*; Gao Shi Wu; Li Xiao Dong; Cheng Xin Lu

来源：Structural Chemistry, 2010, 21(5): 1111-1116.

DOI：10.1007/s11224-010-9652-4

• Silsequioxanes
• Density functional calculations
• Hydrogen storage
• Adsorption

The adsorption of hydrogen molecule on a novel structure of Ti containing organometallic complexes grafted on silsequioxanes (SQ, H(8)Si(8)O(12)) was investigated by means of DFT method. The hydrogen adsorption properties of the complex structures TiRH(7)Si(8)O(12) (R = C(4)H(3), C(5)H(4), C(6)H(5)) 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 TiRH(7)Si(8)O(12) with R = C(4)H(3), C(5)H(4), and C(6)H(5), 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.

• 出版日期2010-10
• 单位四川大学