Ionization potentials (IPs) or electron affinities (EAs) for transition metal clusters are an important property that can be used to identify and differentiate between clusters. Accurate calculation of these values is therefore vital. Previous attempts using a variety of DFT models have correctly predicted trends, but have relied on the use of scaling factors to compare to experimental IPs. In ...

Nanostructured materials lie at the heart of fundamental advances in efficient energy storage and/or conversion, in which surface processes and transport kinetics play determining roles. This Review describes some recent developments in the synthesis and characterization of nanostructured cathode materials, including lithium transition metal oxides, vanadium oxides, manganese oxides, lithium ph...

important reactions occurring in automotive catalytic converters where both reactants are undesirable pollutants. Base-metal oxides, mixed metal-oxide compounds such as perovskites, supported metal catalysts, metal zeolites, and alloys have all been investigated as heterogeneous catalysts for this reaction, which does not occur directly in the gas phase at room temperature to any measurable ext...

Sulfate radical (SO4(•-)) is a strong, short-lived oxidant that is produced when persulfate (S2O8(2-)) reacts with transition metal oxides during in situ chemical oxidation (ISCO) of contaminated groundwater. Although engineers are aware of the ability of transition metal oxides to activate persulfate, the operation of ISCO remediation systems is hampered by an inadequate understanding of the f...

Lithium-ion batteries (LIBs) have been intensively studied to meet the increased demands for the high energy density of portable electronics and electric vehicles. The low specific capacity of the conventional graphite based anodes is one of the key factors that limit the capacity of LIBs. Transition metal oxides, such as NiO, MnO2 and Fe3O4, are known to be promising anode materials that are e...

in this research work the solid-solutions of (bi2o3)1-x (co2o3)x, [x= 0.05, 0.1] (1), (bi2o3)1-x (ho2o3) x, [x= 0.025, 0.05] (2), and (bi2o3)1-x-y (co2o3)x (ho2o3)y, [x=0.05] ; [y= 0.01, 0.02] (3) have been synthesized  using sol-gel method. the effects of transition metal oxides doping on the crystallization and phase transition of the bi2o3 were discussed by x-ray diffraction (xrd). the xrd p...

Metal oxides are abundant in nature and they are some of the most versatile materials for applications ranging from catalysis to novel electronics. The physical and chemical properties of metal oxides are dramatically influenced, and can be judiciously tailored, by defects. Small changes in stoichiometry introduce so-called intrinsic defects, e.g., atomic vacancies and/or interstitials. This re...

Many commercially important catalysts consist of small metal particles dispersed on inorganic oxide surfaces. Although in most cases there is no significant interaction between the metal and the support, strong bonding can be demonstrated in a recently discovered class of supported-metal catalysts. These cases typically involve group VIII metals dispersed on transition metal oxides whose surfac...