title: Hydrogen storage in C3Ti complex using quantum chemical methods and molecular dynamics simulations.
abstract: The hydrogen storage capacity of C(3)Ti and C(3)Ti(+) complex was studied using second order Møller-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.
authors: School of Physical Sciences, Swami Ramanand Teerth Marathwada University, Nanded, Maharashtra, India.
authors: Vijayanand
authors: V
authors: Kalamse
authors: Nitin
authors: N
authors: Wadnerkar
authors: Ajay
authors: A
authors: Chaudhari
mesh_terms: D000327:Adsorption; D000465:Algorithms; D056831:Coordination Complexes / Q000737:chemistry*; D003521:Cyclopropanes / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D013816:Thermodynamics; D014025:Titanium / Q000737:chemistry*
chemical_list: D056831:Coordination Complexes; D003521:Cyclopropanes; D006859:Hydrogen; D014025:Titanium