The interactions of nitrogen dioxide with graphene-stabilized Rh clusters: a DFT study.
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 Rhx 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.
SISSA, International School for Advanced Studies, Via Bonomea, 265, I-34136 Trieste, Italy. sara.furlan@gmail.com.
Sara
S
Furlan
Paolo
P
Giannozzi