کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1275873 | 1497575 | 2011 | 5 صفحه PDF | دانلود رایگان |
With respect to first-principles calculations, the sandwich-type dinuclear organometallic compounds as (C5H5)2TM2 (M = Sc and Ti) can adsorb up to eight hydrogen molecules. The corresponding gravimetric hydrogen-storage capacity is 6.7 wt% for (C5H5)2Ti2 and 6.8 wt% for (C5H5)2Sc2. The multimetallocenes (e.g., CpTi3Cp and CpTi4Cp) complexes can further increase the H2 adsorption capacity to 8.7 wt% and 10.4 wt%, respectively. These sandwich-type organometallocenes proposed in this work are favorable for reversible adsorption and desorption of hydrogen under ambient conditions. These predictions will likely provide a new route for developing novel high-capacity hydrogen-storage materials.
► Novel sandwich-type structures of some dimetallocenes are found from first-principles calculations.
► These dimetallocenes have high-capacity and appropriate binding energy on hydrogen storage.
► The multimetallocenes (e.g. CpTi3Cp and CpTi4Cp) complexes can further increase the H2 adsorption capacity.
Journal: International Journal of Hydrogen Energy - Volume 36, Issue 18, September 2011, Pages 11810–11814