Determining surface-specific Hubbard-<i>U</i>corrections and identifying key adsorbates on nickel and cobalt oxide catalyst surfaces
Shang Jiang, Samir H. Mushrif
Abstract
A synergistic application of XPS and DFT+ U is used to determine surface specific U values for NiO (100) and Co 3 O 4 (100), and to identify adsorbed surface moieties corresponding to experimentally observed XPS shifts.
Topics & Concepts
NickelCatalysisCobaltCobalt oxideOxideKey (lock)Surface (topology)Nickel oxideMaterials scienceHubbard modelInorganic chemistryChemical physicsChemistryPhysicsCondensed matter physicsMetallurgyComputer scienceGeometryOrganic chemistryMathematicsComputer securitySuperconductivityCatalytic Processes in Materials ScienceGas Sensing Nanomaterials and SensorsZnO doping and properties