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

✍ Scribed by Xiao-Dong Li; Hong Zhang; Yong-Jian Tang; Xin-Lu Cheng

• Book ID: 104542030
• Publisher: John Wiley and Sons
• Year: 2012
• Tongue: English
• Weight: 625 KB
• Volume: 249
• Category: Article
• ISSN: 0370-1972
• DOI: 10.1002/pssb.201147386

✦ Synopsis

Abstract

A novel type of hydrogen‐storage materials C~10~H~16–m~–(__R__Ti‐__n__H~2~)~m~ (m = 1–4, n = 1–5, R = 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 hydrogen‐adsorption 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 hydrogen‐storage material.