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VC3H3 organometallic compound: A possible hydrogen storage material by Nitin Wadnerkar; Vijayanand Kalamse; Ajay Chaudhari is a Engineering article available to read on EtoBox.

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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.

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Author

Nitin Wadnerkar; Vijayanand Kalamse; Ajay Chaudhari

Publisher

Elsevier Science; Elsevier ; Elsevier Ltd.; Elsevier BV (ISSN 0360-3199)

Published

2011

Language

EN

Field

Engineering (Physical Sciences)