A Potential Hydrogen-Storage Media: C2 H4 and C5 H5 Molecules Doped with Rare Earth Atoms
LEI Hong-Wen1,3 , ZHANG Hong1,2** , GONG Min2 , WU Wei-Dong3
1 Institution of Atomic and Molecular Physics, Sichuan University, Chengdu 6100652 College of Physical Science and Technology, Sichuan University, Chengdu 6100653 Science and Technology on Plasma Physics Laboratory, Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900
Abstract ：Using first-principles calculations, we predict that a single C2 H4 or C5 H5 molecule can form a stable complex with two rare earth metals such as La, Eu, and Ho. The La2 C2 H4 complex then absorbs up to sixteen hydrogen molecules, reaching a gravimetric storage capacity of 9.5wt% by adding a rare-earth metal atom, The results show that Eu-4f electrons have little impact on the hydrogen adsorption. The nature of bonding between Eu and H2 is due to the hybridization of Eu-5d with the H-1s orbital.
收稿日期: 2012-06-14
出版日期: 2013-03-04
:
68.43.Bc
(Ab initio calculations of adsorbate structure and reactions)
73.20.At
(Surface states, band structure, electron density of states)
84.60.Ve
(Energy storage systems, including capacitor banks)
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2012, Vol. 29 
