A DFT study of ethane activation on IrO2(110) surface by precursor-mediated mechanism

The adsorption configurations of ethane on IrO2(110) surface have been investigated using density functional theory (DFT) methods. We find that ethane is most stably adsorbed on IrO2(110) surface by interacting with two adjacent Ir-cus atoms, which is mainly driven by agostic interaction. We have also performed an elementary step analysis for the ethane dehydrogenation via precursor mediated mechanism on IrO2(110) surface. Our results indicate that the activation of ethane on IrO2(110) surface is both thermodynamically and kinetically favorable reaction, which is expected to occur at low temperature. Further, we have investigated the role of van der Walls corrections on adsorption and the reaction energetics of ethane dehydrogenation. The results indicate that the contribution of van der Walls corrections has a major impact on ethane adsorption and it facilitates the ethane activation via precursor mediated mechanism instead of desorption.