Can Strong Metal-Support Interaction Boost Hydrogen Spillover? A DFT Case Study

Kai Shiang Yang^1*, Kai Yu Tseng¹

¹Engineering and System Science, National Tsing Hua University, Hsinchu City, Taiwan

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

Strong metal-support interactions and Hydrogen spillover are promising characteristics for tuning catalytic performance. With the assistance of density functional theory (DFT), the metal-support interaction between Ru on MgO and spillover has been studied. The results show that stronger bonding energy between Ru and polar MgO(111) surface, comparing to other 2 MgO(100) and MgO(110) surface, will drive the occurrence of H spillover from the Ru metal surface to oxide support. 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