【摘 要】
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T Using density functional theory calculation based on the B3LYP method,we have studied the interactions of H2 molecules with alkali-metal organic complexes C6H
【机 构】
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Institution of Atomic and Molecular Physics,Research Center of Laser Fusion,School of Physical Scien
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T Using density functional theory calculation based on the B3LYP method,we have studied the interactions of H2 molecules with alkali-metal organic complexes C6H6-nLin(n=1～3),C6H5Na and C6H5K.A significant part of the electronic charge ofM s orbital(Li 2s,Na 3s,K 4s)is donated to pbenyl and is accommodated by H2 bonding orbital.For all the complexes considered,each bonded alkali-metal atom can adsorb up to five H2 in molecular form with the mean binding energy of 0.59,0.55 and 0.56 eV/H2 molecule for C6H6-nLin(n=1～3),C6H5Na and C6H5K,respectively.The kinetic stability of these hydrogen-covered organometallie complexes is discussed in terms of energy gap between HOMO and LUMO.It is remarkable that these alkali-metal organic complexes can store up to 23.80 wt% hydrogen.Therefore,the complexes studied may be used as hydrogen storage materials.
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