Theoretical study of structure stability, vibrational frequencies, and electronic properties of hydrogen storage in titanium-ethylene complex

In this paper, molecular models of hydrogen storage in titanium-ethylene complex are constructed and their structural stability, vibrational frequencies and electronic properties are studied by means of density functional method (DFT) with the B3LYP exchange-correlation functional. Two molecular models are presented due to two different forms of first hydrogen molecule absorption, and the kinetic stability analysis confirms the dissociated form is more stable. On the other hand, the obtained vibrational frequencies of the more stable model show a frequency shift due to the interaction between Ti atom and hydrogen molecules. Besides, electronic properties show that there are two hybridizations: Ti 3d orbitals are hybridized simultaneously with hydrogen molecule σ∗ antibonding and 2p orbital of C atom.