کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1277820 | 1497592 | 2011 | 7 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: VC3H3 organometallic compound: A possible hydrogen storage material VC3H3 organometallic compound: A possible hydrogen storage material](/preview/png/1277820.png)
This work reports the hydrogen uptake capacity of V-capped and V-inserted VC3H3 organometallic complexes using density functional theory (DFT) with different exchange and correlation functionals. Maximum of five and three H2 molecules are adsorbed on V-capped and V-inserted VC3H3 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 VC3H3 complex. A complex with a dissociated hydrogen molecule adsorbed has higher binding energy than that of molecular hydrogen adsorbed. The nature of interactions between H2 molecules and organometallic complex is studied using many-body analysis approach. Thermo-chemistry calculations are performed to see whether H2 adsorption on V-capped complex is energetically favorable or not for room temperature hydrogen storage.
Journal: International Journal of Hydrogen Energy - Volume 36, Issue 1, January 2011, Pages 664–670