Metal-doped ceria nanoparticles: stability and redox processes
文献信息
Alberto Figueroba, Albert Bruix, Gábor Kovács
Doping oxide materials by inserting atoms of a different element in their lattices is a common procedure for modifying properties of the host oxide. Using catalytically active, yet expensive noble metals as dopants allows synthesizing materials with atomically dispersed metal atoms, which can become cost-efficient catalysts. The stability and chemical properties of the resulting materials depend on the structure of the host oxide and on the position of the dopant atoms in it. In the present work we analyze by means of density functional calculations the relative stability and redox properties of cerium dioxide (ceria) nanoparticles doped with atoms of four technologically relevant transition metals – Pt, Pd, Ni and Cu. Our calculations indicate that the dopants are most stable at surface positions of ceria nanoparticles, highlighting the role of under-coordinated sites in the preparation and characterization of doped nanostructured oxides. The energies of two catalytically important reduction reactions – the formation of oxygen vacancies and homolytic dissociative adsorption of H2 – are found to strongly depend on the position of the doping atoms in nanoparticulate ceria.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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