Abstract
The hydrogen storage properties of (MgO)3 cluster under an electric field are investigated by M06-2X method. The results show that H2 can be adsorbed on a Mg or O atom through non-covalent intermolecular interaction, and applying an external electric field can effectively improve the non-covalent interaction. The non-covalent interaction is characterized by electronic structures analysis. The mechanisms for the enhancement of adsorption are discussed. When H2 is adsorbed on Mg atom, on one hand, the electric field facilitate the charge transfer from H2 to cluster, strengthening their electrostatic interaction. On the other hand, there also forms weak orbital interaction, further enhancing the adsorption. While H2 adsorption on O atom, the electric field promotes not only the electrostatic but also the dispersion interaction due to the polarization effect. Moreover, the hydrogen storage mass density reaches 16.7 wt%, suggesting that (MgO)3 is a potential hydrogen storage material under an electric field.
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