(197b) Using Density Functional Theory Calculations to Identify Efficient Catalysts for Dehydrogenation of LOHC

In this study, we theoretically identified the potential dehydrogenation catalysts of Pt/M/Pt(111) (M = Ni, Cu, or Pd) for one of the widely used LOHCs, perhydro-dibenzyltoluene (H18-DBT). Various strategies were applied to enhance the catalytic performance of the designed system. In particular, the structural and chemical effects on the hydrogen release from H18-DBT were systematically explored. Most interestingly, the dehydrogenation mechanism of H18-DBT over each catalyst was explored. Also, the effective descriptor to efficiently find the promising catalyst was found in this study.