Hydrogen storage in C3Ti complex using quantum chemical methods and molecular dynamics simulations |
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Authors: | Vijayanand Kalamse Nitin Wadnerkar Ajay Chaudhari |
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Institution: | School of Physical Sciences, Swami Ramanand Teerth Marathwada University, Nanded, Maharashtra, India. |
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Abstract: | The hydrogen storage capacity of C(3)Ti and C(3)Ti(+) complex was studied using second order M?ller-Plesset (MP2) and density functional theory (DFT) methods with different exchange and correlation functionals. Four and five H(2) molecules can be adsorbed on C(3)Ti and C(3)Ti(+) complex respectively at all the levels of theory used. This corresponds to the gravimetric H(2) uptake capacity of 8.77 and 10.73 wt % for the former and the latter respectively. The nature of interactions between different molecules in H(2) adsorbed complexes is also studied using many-body analysis approach. In the case of C(3)Ti(4H(2)) complex, total five-body interactions is negligible whereas for C(3)Ti(+)(5H(2)) relaxation energy is negligible. All the many-body energies have significant contribution to the binding energy of a respective complex. Atom-centered density matrix propagation molecular dynamics simulations were carried out using different methods to confirm whether H(2) molecules remain adsorbed on C(3)Ti and C(3)Ti(+) complex at room temperature. Adsorption Gibbs free energies show that four and five H(2) molecule adsorption on C(3)Ti and C(3)Ti(+) at room temperature is energetically favorable and unfavorable respectively using MP2 as well as DFT methods used here. H(2) adsorption is thermodynamically favorable over a wide range of temperature on the C(3)Ti than C(3)Ti(+)complex. |
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