Journal of Vacuum Science & Technology A Vacuum Surfaces and Films · 1988 · 13 citations · 0 references
Natural SciencesChemistryPhysicsComputational ChemistryPhysical ChemistryTheoretical ChemistryAb Initio MethodsAdsorption At InterfacesAtomistic SimulationMolecular Orbital TheorySurface AdsorptionSurface PhysicsActivation EnergyActivation Energy DeterminationAdsorption EnergeticsChemical AdsorptionChemisorption AnalysisDissociative AdsorptionElectron Delocalization
Using the atom superposition and electron delocalization molecular orbital method, we studied the adsorption of C, O, and CO on different sites of Rh(111) represented by a small cluster of 29 Rh atoms. By calculating the activation energy of several possible reaction paths, the most probable mechanism of CO dissociation can be found. A stepped Rh(111) is simulated by a ridge of six extra Rh atoms. The influence of this ridge on both CO adsorption and dissociation will be discussed.