Unusual hydrogen peroxide decomposition on stoichiometric insulating oxide ultrathin films
نویسندگان
چکیده
The hydrogen peroxide dissociation on MgO(001) films deposited on Mo(001) surface is investigated by employing periodic density-functional theory methods. The pristine MgO(001) surface showing chemical inertness prefers the weak adsorbing molecular configuration and is extremely difficult to react with hydrogen peroxide. As far as we know, energetically favorable decomposition state of hydrogen peroxide has never been obtained on MgO(001) surface. In this work the hydrogen peroxide is successfully dissociated on perfect stoichiometric MgO(001) films by depositing on transition metal substrate, without any activation barrier. The spontaneous dissociation of hydrogen peroxide on metal supported oxide films is rationalized by characterizing the geometric structures and electronic structures.
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