Hydrogen adsorption on Ti containing organometallic structures grafted on silsesquioxanes

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.

Zhang, H.Sichuan University (författare)
Gao, Shiwu,1963Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)tfysg (författare)
Li, X. D.Sichuan University (författare)
Cheng, X. L.Sichuan University (författare)
Sichuan UniversityChalmers tekniska högskola (creator_code:org_t)

Ingår i:Structural Chemistry: Springer Science and Business Media LLC21:5, s. 1111-11161040-04001572-9001

Av författaren/redakt...: Bao, Q. X.; Zhang, H.; Gao, Shiwu, 1963; Li, X. D.; Cheng, X. L.

Om ämnet

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.