| Abstrakt: |
Comparative study of H interaction with Na-acetylene(CHNa), K-acetylene(CHK), Li-acetylene(CHLi), and Ti-acetylene(CHTi) complexes has been carried out using second-order Møller-Plesset method with 6-311 ++G** basis set. The CHNa, CHK, CHLi, and CHTi complexes can adsorb a maximum of six, seven, four, and five hydrogen molecules with H uptake capacities of 19.79, 17.81, 19.62, and 12 wt%, respectively. The hydrogen adsorption energies with zero-point energy and Gibbs free energy correction show that hydrogen adsorption on alkali metal-doped acetylene complexes is energetically unfavorable at all temperatures considered here, whereas it is energetically favorable for Ti-acetylene complex. The kinetic stability of these complexes is studied using HOMO-LUMO gap, and some selected vibrational modes in these complexes are also studied. Most of the vibrational modes upon H adsorption are red-shifted. Although all the hydrogen-adsorbed complexes are kinetically stable, the H-adsorbed Ti-acetylene complex is more stable than the H-adsorbed alkali metal-doped acetylene complexes. [ABSTRACT FROM AUTHOR] |
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