Density Functional Theory Investigation of Hydrogen Activation on Ru/MgO Catalysts

Kai Shiang Yang^1*, Kai Yu Tseng¹, Hsin Yi Tiffany Chen¹

¹Engineering & System Science, National Tsing Hua University, Hsinchu city, Taiwan

* Presenter:Kai Shiang Yang, email:soldiernbd@gmail.com

The promising characteristics and remarkably catalytic promotion effect of Ru clusters on different facets of MgO has been explored and, therefore, systematically investigated in computational researches recently for hydrogen storage on various purposes.
With the assistance of Vienna Ab-initio Simulation Package (VASP 5.4) and the successive examination toward the occurrence of hydrogen adsorption and dissociation through the observing of the phenomenon in the interaction among MgO support, Ru atoms and hydrogen atoms, we determined the influence of MgO facets by polarization sites on the interaction, morphology, and the size effect of Ru atoms by means of density functional theory (DFT), as well as the activation energy of the migration of hydrogen. All of which are essential for solving the troublesome hydrogen poisoning toward the catalyst and deriving the mechanism of hydrogen spillover, being critical for industrial application such as ammonia production and, therefore, assist the design of a better heterogeneous catalyst as well.

Keywords: Ru, MgO, Hydrogen poisoning, Hydrogen spillover, DFT