We perform the ab initio calculation for obtaining the density of states and magnetic properties of ZrFe2 Laves phase compound based on the method of augmented plane waves plus local orbital The results indicate that ...We perform the ab initio calculation for obtaining the density of states and magnetic properties of ZrFe2 Laves phase compound based on the method of augmented plane waves plus local orbital The results indicate that the ferromagnetic state is more stable than the paramagnetic one, but with a slightly larger volume. The 3d - 4d exchange interactions between Fe and Zr electrons lead to the antiparallel coupling for Fe 3d and Zr 4d states, which is responsible for the ferrimagnetic ordering of the compound. The resulting magnetic moment of about 1.98μB for Fe is spatially localized near the Fe site, while around Zr a small but extended negative spin states causes a moment of about -0.44 μB. Moreover, the resulting magnetic moments with the generalized gradient approximation are more consistent with experimental values than that of the local-spin density approximation.展开更多
A series of Ceo.sFeo.30Zr0.20O2 catalysts were prepared by different methods （co-precipitations method, citric acid sol-gel method, impregnation method, physical mixed method, and hydrotherrnal method） and character...A series of Ceo.sFeo.30Zr0.20O2 catalysts were prepared by different methods （co-precipitations method, citric acid sol-gel method, impregnation method, physical mixed method, and hydrotherrnal method） and characterized by X-ray diffraction （XRD）, Raman spectroscopy, Brunauer-Emmett-Teller （BET） and H2-TPR measurements. Potential of the catalysts in the soot oxidation was evaluated in a temperature-programmed oxidation （TPO） apparatus. The results showed that all the Fe3＋ and Zr4＋ were incor- porated into ceria lattice to form a pure Ce-Fe-Zr-O solid solution for the co-precipitation sample, but two kinds of Fe phases ex- isted in the Ce-Fe-Zr-O catalysts prepared by other methods： Fe3＋ incorporated into CeO2 lattice and dispersed Fe2O3 clusters. The free Fe2O3 clusters could improve the activity of catalysts for soot oxidation comparing with the pure Ce-Fe-Zr-O solid solution owing to the synergetic effect between free Fe2O3 and surface oxygen vacancies. In addition, the activity of catalysts strongly relied on the surface reducibility of free Fe2O3 particles. Holding both abundant free Fe2O3 particles and high oxygen vacancy concentration, the hydrothermal Ce0.5Fe0.3Zr0.202 catalyst presented the lowest Ti （251℃, ignition temperature of soot oxidation） and Tm （310 ℃, maximum oxidation rate temperature） for soot combustion （with tight-contact between soot and catalysts） among the five samples. Even after aging at 800 ℃ for 10 h, the Ti and Tm were still relatively low, at 273 and 361 ℃, respectively, indicating high catalytic stability.展开更多
基金Supported by the Natural Science Foundation of Shandong Province under Grant Nos Y2002D9 and Y2004A10, and the Doctoral Foundation of Jinan University under Grant No B0632.
文摘We perform the ab initio calculation for obtaining the density of states and magnetic properties of ZrFe2 Laves phase compound based on the method of augmented plane waves plus local orbital The results indicate that the ferromagnetic state is more stable than the paramagnetic one, but with a slightly larger volume. The 3d - 4d exchange interactions between Fe and Zr electrons lead to the antiparallel coupling for Fe 3d and Zr 4d states, which is responsible for the ferrimagnetic ordering of the compound. The resulting magnetic moment of about 1.98μB for Fe is spatially localized near the Fe site, while around Zr a small but extended negative spin states causes a moment of about -0.44 μB. Moreover, the resulting magnetic moments with the generalized gradient approximation are more consistent with experimental values than that of the local-spin density approximation.
基金Project supported by National Natural Science Foundation of China(51374004,51204083,51174105,51104074)Natural Science Foundation of Yunnan Province(2010ZC018)
文摘A series of Ceo.sFeo.30Zr0.20O2 catalysts were prepared by different methods （co-precipitations method, citric acid sol-gel method, impregnation method, physical mixed method, and hydrotherrnal method） and characterized by X-ray diffraction （XRD）, Raman spectroscopy, Brunauer-Emmett-Teller （BET） and H2-TPR measurements. Potential of the catalysts in the soot oxidation was evaluated in a temperature-programmed oxidation （TPO） apparatus. The results showed that all the Fe3＋ and Zr4＋ were incor- porated into ceria lattice to form a pure Ce-Fe-Zr-O solid solution for the co-precipitation sample, but two kinds of Fe phases ex- isted in the Ce-Fe-Zr-O catalysts prepared by other methods： Fe3＋ incorporated into CeO2 lattice and dispersed Fe2O3 clusters. The free Fe2O3 clusters could improve the activity of catalysts for soot oxidation comparing with the pure Ce-Fe-Zr-O solid solution owing to the synergetic effect between free Fe2O3 and surface oxygen vacancies. In addition, the activity of catalysts strongly relied on the surface reducibility of free Fe2O3 particles. Holding both abundant free Fe2O3 particles and high oxygen vacancy concentration, the hydrothermal Ce0.5Fe0.3Zr0.202 catalyst presented the lowest Ti （251℃, ignition temperature of soot oxidation） and Tm （310 ℃, maximum oxidation rate temperature） for soot combustion （with tight-contact between soot and catalysts） among the five samples. Even after aging at 800 ℃ for 10 h, the Ti and Tm were still relatively low, at 273 and 361 ℃, respectively, indicating high catalytic stability.
