Abstract
A thorough analysis is carried out to understand how the microsolvation affects the hydrogen adsorbing capacity of metal ions in the presence as well as absence of the counter ions. Calculations are done at different levels of theory by using different functionals and basis sets and also by using the BSSE correction. The Be2+ ion doped systems exhibit stronger interaction with the hydrogen molecule than the other metal doped systems. The extent of interaction is less affected by the method of computation. The reaction free energy values imply that adsorption on alkaline earth metal doped systems is spontaneous at room temperature. Interaction energies are favorable for hydrogen adsorption on the systems containing alkaline earth metal ions and the gravimetric density of adsorbed hydrogen molecule is more in those containing the alkali metal ions.
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