<i>Ab initio</i> investigation of the role of the d-states occupation on the adsorption properties of H<sub>2</sub>, CO, CH<sub>4</sub> and CH<sub>3</sub>OH on the Fe<sub>13</sub>, Co<sub>13</sub>, Ni<sub>13</sub> and Cu<sub>13</sub> clusters
Priscilla Felício-Sousa, Karla F. Andriani, Juarez L. F. Da Silva
Abstract
clusters, which can be explained by electrostatic effects such as local polarization of the molecules and nearby TM atoms, and hence, the basic features of physisorption systems. Based on the electron density difference, the polarization effects are slightly larger for systems with empty d-states.
Topics & Concepts
AdsorptionDensity functional theoryTransition metalAb initioAtom (system on chip)Physical chemistryAb initio quantum chemistry methodsChemistryTransition stateCrystallographyComputational chemistryMaterials scienceAtomic physicsPhysicsCatalysisMoleculeComputer scienceBiochemistryOrganic chemistryEmbedded systemAdvanced Chemical Physics StudiesCatalytic Processes in Materials ScienceCatalysis and Oxidation Reactions