Density functional theory study on dehydrogenation of methylcyclohexane on Ni-Pt(111)

Methylcyclohexane is a very promising liquid organic hydrogen carrier, but its dehydrogenation mechanism on Pt-based bimetallic catalysts is not yet clear. In order to understand the catalytic dehydrogenation of methylcyclohexane on Ni-Pt(111), DFT calculations were performed and the calculation results were compared with the corresponding values on Pt(111). It is shown that because the electronegativity of Ni atoms is less than that of Pt atoms, electrons transfer from Ni atoms to Pt atoms. Compared with Pt(111), the binding energy (the absolute value of the adsorption energy) of related species on Ni-Pt(111) surface was smaller, indicating that the binding strength between these species and the surface metal atoms on Ni-Pt(111) is weaker. In the stable adsorption configurations on Ni-Pt(111), almost all the metal atoms forming chemical bonds with the adsorbates were Pt atoms, indicating that Pt was the main active component. Although the actual catalytic reaction is more complicated, this study provided some insights into one of the important aspects. (C) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

Automated summary

DFT calculations were used to study the catalytic dehydrogenation of methylcyclohexane on Ni-Pt(111) catalyst, which showed weaker binding strength between species and surface metal atoms compared to Pt(111). Pt was identified as the main active component in stable adsorption configurations on Ni-Pt(111).