The interactions of nitrogen dioxide with graphene-stabilized Rh clusters: a DFT study

Abstract

We study the interactions of NO₂ gas molecules with Rh nanoparticles supported on graphene, using first-principles molecular dynamics in the Car–Parrinello scheme. The stability, morphology, adsorption energies of various models of Rh_x nanoparticles (x = 1, 3, 10, 20) supported on graphene, and the binding of NO₂ molecules to the Rh clusters, together with its effect on the graphene properties, are reported. Metastable flat structures anchored to the substrate that can bind NO₂ to Rh via both N and O atoms are identified, with adsorption energies in the range 60–70 kcal per mole per molecule.