منابع مشابه
B3LYP calculations of cerium oxides.
In this paper we evaluate the performance of density functional theory with the B3LYP functional for calculations on ceria (CeO(2)) and cerium sesquioxide (Ce(2)O(3)). We demonstrate that B3LYP is able to describe CeO(2) and Ce(2)O(3) reasonably well. When compared to other functionals, B3LYP performs slightly better than the hybrid functional PBE0 for the electronic properties but slightly wor...
متن کاملElectrically driven redox process in cerium oxides.
Cerium oxides have attracted much attention because of their uses in three-way catalysts and other catalyst applications. The redox reaction of cerium oxides, as the basis of their use as catalysts, usually takes place at high temperature (>600 K) and/or low oxygen partial pressure. There have been continuous efforts to lower the operating temperatures of cerium oxide further to improve the per...
متن کاملA Study of Cerium–Manganese Mixed Oxides for Oxidation Catalysis
Cerium–manganese mixed oxides with compositions of Ce0.5Mn0.5O1.75 and Ce0.8Mn0.2O1.9 were prepared by the citric-acid (Pechini) method and their catalytic properties were compared to CeO2 and Mn2O3. The mixed oxides exhibited higher specific rates than either CeO2 or Mn2O3 for oxidation of both methane and nbutane. While XRD measurements of the mixed oxides suggested that the materials had pri...
متن کاملCharge localization increases chemical expansion in cerium-based oxides.
In this work, we demonstrate the mechanism by which electronic charge localization increases the chemical expansion coefficient in two model systems, CeO(2-δ) and BaCeO(3-δ). Using Density Functional Theory calculations, we predict that this coefficient is increased by more than 70% when charge is fully localized, consistent with the observation that materials with a smaller degree of charge lo...
متن کاملStudy of cyclic quaternary ammonium bromides by B3LYP calculations, NMR and FTIR spectroscopies.
N,N-dioctyl-azepanium, -piperidinium and -pyrrolidinium bromides 1-3, have been obtained and characterized by FTIR and NMR spectroscopy. DFT calculations have also been carried out. The optimized bond lengths, bond angles and torsion angles calculated by B3LYP/6-31G(d,p) approach have been presented. Both FTIR and Raman spectra of 1-3 are consistent with the calculated structures in the gas pha...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2010
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3253795