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.

New equation for calculating total interaction energy in one noncyclic ABC triad and new insights into cooperativity of noncovalent bonds

“…Along with the interest in cooperativity in triads based on comparison of stabilization energies of triad and corresponding dyads the total interaction energy of a triad and pairwise interaction energies into its structure have been also studied using many‐body interaction energy (MBIE) approach . According to MBIE in an ABC triad the total interaction energy is given with following simplified equation: …”

Influence of sumanene modifications with boron and nitrogen atoms to its hydrogen adsorption properties

“…In this regard, the substitution with atoms (hetero, alkali or rare earths), introduction of defects and functionalization with other molecules have been suggested. 1,5,8,[12][13][14][15][16][17][18] The hydrogen storage potential of bowl-shaped p-conjugated compounds (or simply p-bowls) is yet to be explored to a significant extent. The adsorption properties of p-bowls, which are based on physisorption, might be of great importance for future energy solutions based on ''clean'' technologies.…”