Understanding the mechanism of the dynamic process of direct synthesis of hydrogen peroxide (DSHP) will facilitate finding the highly efficient catalyst to overcome the challenges of present research. Beyond the presently known catalysts for DSHP, we predict a self-activated and novel catalyst RuNi through density functional theory (DFT) calculations. Detailed calculations have been carried out on the dynamic adsorption processes of RuNi (111) surface regarding the binding energies and surface configurations. The over-activity of Ru atoms in cleavage of adsorbates and intermediates can be balanced by the presence of Ni atoms. Most importantly, the natural enhancement of DSHP is based on the self-activation through the formation of the passivation film on the surface, which plays an essential role in the inhabitation of undesired O–O bond dissociation and the optimization of the binding energies of H2O2 and O2. Hence, we have proposed a mechanism of realizing efficient DSHP based on the dynamically self-activated RuNi catalyst, which can provide guidance and inspiration for further experiments on searching for novel catalyst candidates.
ASJC Scopus subject areas
- Renewable Energy, Sustainability and the Environment
- Materials Science (miscellaneous)
- Nuclear Energy and Engineering
- Fuel Technology
- Energy Engineering and Power Technology