Formation of C1 oxygenates by Activation of Methane on B, N Co-doped Graphene Surface Decorated by Oxygen Pre-covered Ir13 Cluster: A First Principles Study

Jemal Yimer Damte, Jiri Houska

We employ density functional theory (DFT) to investigate the adsorption and dehydrogenation of methane on the BNG-Ir13 cluster at both low and high oxygen coverage. The DFT calcula…