Fig. 6
From: Substrate engineering of graphene reactivity: towards high-performance graphene-based catalysts
O2 adsorption on graphene@Ru (0001) with a single vacancy: a fcc-top, b hcp-top, and c intermediate. Isosurfaces of the charge redistribution caused by O2 adsorption is superimposed. The charge redistribution is defined as \({\mathrm{\delta \rho = \rho }}_{{\mathrm{\rm {O}}}{_2}@{\mathrm{{\rm G}}@{\mathrm{Ru}}}} - \left( {{\mathrm{\rho }}_{{\mathrm{\rm {G}}@{\mathrm{Ru}}}} + {\mathrm{\rho }}_{{\mathrm{{\rm O}}{_2}}}} \right)\). Partial density of states of O2 p orbital before/after adsorption for fcc-top configuration is shown in d. The upper (lower) panel in d is for the case of before (after) adsorption. cNEB calculations for two reaction steps of CO oxidation catalyzed by fcc-top Graphene@v-Ru(0001) in ER mechanism: e CO + O2 ⇒ CO2 + O* and f CO + O* ⇒ CO2
