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We investigated the reactivity of CeO2-supported Pt4 cluster (denoted as Pt4/CeO2(111)) toward O2 adsorption and dissociation as well as the geometry/electronic properties associated with such metal oxide supported cluster system using density functional theory and on-site Coulomb interaction correction via the Hubbard-like term, U (DFT+U). It was found that Pt4 binds strongly to CeO2(111) via PtOCe...
First principles spin-polarized total energy calculations using density functional theory (DFT) within generalized gradient approximation (GGA) were performed to investigate the electronic structure of Pt monolayer on Fe(001) and the bonding at Pt–Fe and its effect on O atom chemisorption. Layer by layer density of states (DOS) for Pt/Fe(001) against the reference systems, unreconstructed Pt(001)...
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