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

Abstract

A novel type of hydrogen-storage materials C 10 H 16-m -(RTinH 2 ) m (m ¼ 1-4, n ¼ 1-5, R ¼ C 5 H 4 , C 6 H 5 ) was theoretically designed by grafting the organometallic complexes C 5 H 5 Ti and C 6 H 6 Ti onto the adamantane C 10 H 16 . The calculated binding energies of the organometallic complexes reveal that the grafting processes are exothermic and energetically favorable. Through this grafted pattern, the organometallic structures remain independent from each other, without clustering together as ''sandwich'' or ''rice-ball'' structures. The investigations of hydrogen adsorption on the grafted complexes indicate that the grafting processes do not affect the hydrogenadsorption capacity of the organometallic structures. With this method, the new complexes can store up to 6.50 wt% hydrogen when maximum numbers of H 2 molecules are adsorbed. Our study shows for the first time that adamantane functionalized by organometallic structures can be used as novel hydrogenstorage material.

Exploiting CF Bond of Hexafluorocyclohexane and Decafluoroadamantane Systems to Capture Flue Gases: A Computational Study

“…We have examined the adsorption of flue gases, such as CO 2 , CH 4 and N 2 molecules with fluoro‐substituted cyclohexane or adamantane for the flue gas recognition process. Organometallic‐complex‐grafted adamantane has studied as hydrogen storage material . The computed results suggest that 6 to 12 CO 2 and CH 4 molecules can get captured with reasonable binding affinity using a single fluoro‐substituted cyclohexane or adamantane systems.…”

Hydrogen storage in porous structures of adamantane-based nitrogen-heterocyclic ring with diamond-like structure

“…Adamantane is the simplest diamondoid compound with cubic‐diamond structures as shown in Figure . Many papers have confirmed that the hydrogen atom on the top position of adamantane can be replaced by the other atoms or molecular groups to form a new structure with particular nature . Those structures have been used as potential chemical building blocks for new hydrogen storage materials, such as porous aromatic frameworks (PAFs) and adamantane‐based aromatic frameworks (AAFs) .…”

“…The biggest challenge is to search a new way for hydrogen storage. Because the traditional methods including gaseous hydrogen in high pressure tanks and liquid hydrogen in cryogenic tanks are not suitable for widespread commercial application due to insecurity and the high energy cost . In the past few years, porous materials, which not only possess porous structure and high surface area but also can reversibly store and release hydrogen under the conditions studied, were in favor with many researchers .…”