Boron substituted and un-substituted aromatic complexes as hydrogen storage media

•H2 uptake capacity of C6B4H8Ti4 and C6B4H8Li4 complexes is 8.23, and 9.64 wt % respectively.•Possible H2 desorption temperatures are 369 K and 420 K for C10H8Ti4(16H2) and C6B4H8Ti4(14H2) respectively.•Weaker interaction of H2 with C6B4H8Li4 complex at ambient conditions.

Interaction of H2 molecules with functionalized boron substituted and un-substituted naphthalene has been studied. Computational results reveal that gravimetric hydrogen uptake capacities of C10H8Ti4, C6B4H8Ti4 C10H8Li4, and C6B4H8Li4 complexes are 9.16, 8.23, 7.20 and 9.64 wt % respectively from the electronic structure method. The possible H2 desorption temperatures are 369.79 K and 420.80 K for C10H8Ti4(16H2) and C6B4H8Ti4(14H2) complexes respectively. The 4s orbitals of Ti atoms play an important role in hydrogen adsorption process. The C6B4H8Li4 complex interacts very weakly with hydrogen molecules at ambient conditions. ADMP molecular dynamics simulations performed at room temperature reveal that only nine hydrogen molecules can be adsorbed on both C10H8Ti4 and C6B4H8Ti4 complexes. The results obtained using ADMP molecular dynamics simulations at room temperature have shown that C6B4H8Li4 complex does not bind a single hydrogen molecule during simulation. The transition metal containing complexes have positive characteristics over alkali metal containing complexes as a possible hydrogen storage material.