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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 of M s orbital(Li 2s,Na 3s,K 4s) is donated to phenyl 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 organometallic 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.
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 of M s orbital (Li 2s, Na 3s, K 4s) is donated to phenyl 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 organometallic 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. Beforefore, the complexes studied may be used as hydrogen storage materials.