| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5374098 | Chemical Physics | 2013 | 13 Pages |
Abstract
⺠The hydrogen adsorbing capacity of microsolvated metal ions in presence as well as absence of the counterions is analyzed. ⺠Computations are done at different levels of theory by using different functionals and basis sets. ⺠The interaction energy is computed also including BSSE correction. ⺠Interaction energies are favorable for hydrogen adsorption on the systems containing alkali metal ions. ⺠In presence of counterions, alkaline earth metal ions bound more H2 molecules than alkali metal ions.
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Authors
Ranjita Das, Sateesh Bandaru, Viola Caroline D'mello, Pratim Kumar Chattaraj,