VC3H3 organometallic compound: A possible hydrogen storage material

✍ Scribed by Nitin Wadnerkar; Vijayanand Kalamse; Ajay Chaudhari

• Publisher: Elsevier Science
• Year: 2011
• Tongue: English
• Weight: 356 KB
• Volume: 36
• Category: Article
• ISSN: 0360-3199
• DOI: 10.1016/j.ijhydene.2010.09.081

✦ Synopsis

This work reports the hydrogen uptake capacity of V-capped and V-inserted VC 3 H 3 organometallic complexes using density functional theory (DFT) with different exchange and correlation functionals. Maximum of five and three H 2 molecules are adsorbed on V-capped and V-inserted VC 3 H 3 structures, respectively. This corresponds to the hydrogen uptake capacity of 10.07 and 6.66 wt% for the former and the latter, respectively. The first added hydrogen molecule is adsorbed in dihydride form on V-capped as well as V-inserted VC 3 H 3 complex. A complex with a dissociated hydrogen molecule adsorbed has higher binding energy than that of molecular hydrogen adsorbed. The nature of interactions between H 2 molecules and organometallic complex is studied using many-body analysis approach.

Thermo-chemistry calculations are performed to see whether H 2 adsorption on V-capped complex is energetically favorable or not for room temperature hydrogen storage.