Hydrogen adsorption on Ti containing organometallic structures grafted on silsesquioxanes

Abstract

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.

Organometallic‐complex‐grafted adamantane as novel hydrogen‐storage material: A first principles computation

“…In the geometry optimization, all the structural parameters were fully optimized with an energy convergence of 2.0 × 10 −5 hartree. The accuracy of the computational method was discussed in detail in our previous paper on the hydrogen‐storage property of organometallic complex systems 52.…”

Interplay of thermochemistry and Structural Chemistry, the journal (volume 21, 2010) and the discipline

“…In the next theoretical paper, Bao et al [276] investigated by DFT the hydrogen storage property of Ti containing organometallic complexes grafted on silsesquioxanes of the structure TiRH 7 Si 8 O 12 (R = C 4 H 3 , C 5 H 4 , C 6 H 5 ). The results of this study showed that 3d transition metal grafted silsesquioxane complexes can be used as hydrogen storage material.…”

Modeling of Hydrogen Storage Utilizing Silsesquioxane Cages: Adsorption and Quasi-Dynamic Simulations of Encapsulation of H2 Molecule into Silsesquioxane Cages

“…Thus, solid-state hydrogen storage is the only available way for mobile applications since it is physically and chemically stable, quickly reversible, cost-efficient, and has high volumetric energy density under standard conditions. Researchers have developed many materials for solid-state hydrogen storage including but not limited to metal–organic frameworks, metal hydride carbon nanotubes, organic liquid hydrides, and new hybrid materials. − …”

“…In the present work, we study silsesquioxane (SQ) nanomaterial as a possible candidate for solid-state hydrogen storage. Silsesquioxane and its derivatives seem well suited for hydrogen storage and have attracted many experimental and theoretical researchers for gas adsorption and hydrogen storage ,,− because (1) they are light, stable, and porous; (2) several SQ compounds have been theoretically predicted for encapsulation using transition-state theory; and (3) they can be functionalized with organic and inorganic groups/particles and therefore have tunable properties. ,,,− …”