A series of Cu-substituted Ni_(0.5-x)Cu_xZn_(0.5)Fe_2O_4(x=0.12,0.16,0.20,0.24 and 0.28) spinel ferrites were prepared by conventional ceramic method to investigate the effects of Cu compositional variation on the str...A series of Cu-substituted Ni_(0.5-x)Cu_xZn_(0.5)Fe_2O_4(x=0.12,0.16,0.20,0.24 and 0.28) spinel ferrites were prepared by conventional ceramic method to investigate the effects of Cu compositional variation on the structure and dielectric properties.XRD patterns demonstrate that all the samples are crystallized in single-phase cubic spinel structure and the lattice constant increases with increasing Cu content.White grains observed by SEM are Cu-rich phase.The dielectric constant versus frequency curve displays a normal dielectric behavior of spinel ferrites.While the frequency dependence of dielectric loss tangent is found to be abnormal,exhibiting a peak at certain frequency for all Cu-substituted Ni-Zn ferrites.A maximum of the resistivity is observed at x=0.2 due to the decrease of hopping electrons between Fe^(2+) and Fe^(3+) in per unit volume,which is in contrast with the Cu content dependence of dielectric constant and dielectric loss.展开更多
In this paper,the combined addition of copper or iron and sulphate ions onto TiO_(2) prepared by a simple sol-gel method is studied for formic acid photocatalytic conversion.A wide structural and morphological charact...In this paper,the combined addition of copper or iron and sulphate ions onto TiO_(2) prepared by a simple sol-gel method is studied for formic acid photocatalytic conversion.A wide structural and morphological characterization of the different photocatalysts was performed by X-ray diffraction(XRD),N_(2)-physisorption for BET surface area measurements,scanning and transmission electronic microscopies(SEM and TEM),UV-Vis diffuse spectroscopy(DRS)and X-ray photoelectron spectroscopy(XPS),in order to correlate the physico-chemical properties of the materials to their photocatalytic efficiencies for formic acid oxidation.Results have shown important differences among the catalysts depending on the metal added.Sulphated TiO_(2)/Cu(1%Cu)was the best photocatalyst obtaining about 100% formic acid conversion in only 5 min.The appropriate physico-chemical features of this photocatalyst,given by the addition of combined copper and sulphate ions,explain its excellence in photocatalytic reaction.展开更多
We have performed the first-principles calculations onto the structural,electronic and magnetic properties of seven 3d transition-metal(TM=V,Cr,Mn,Fe,Co,Ni and Cu) atom substituting cation Zn in both zigzag(10,0) and ...We have performed the first-principles calculations onto the structural,electronic and magnetic properties of seven 3d transition-metal(TM=V,Cr,Mn,Fe,Co,Ni and Cu) atom substituting cation Zn in both zigzag(10,0) and armchair(6,6) zinc oxide nanotubes(ZnONTs).The results show that there exists a structural distortion around 3d TM impurities with respect to the pristine ZnONTs.The magnetic moment increases for V-,Cr-doped ZnONTs and reaches maximum for Mn-doped ZnONTs,and then decreases for Fe-,Co-,Ni-and Cu-doped ZnONTs successively,which is consistent with the predicted trend of Hund's rule for maximizing the magnetic moments of the doped TM ions.However,the values of the magnetic moments are smaller than the predicted values of Hund's rule due to strong hybridization between p orbitals of the nearest neighbor O atoms of ZnONTs and d orbitals of the TM atoms.Furthermore,the Mn-,Fe-,Co-,Cu-doped(10,0) and(6,6) ZnONTs with half-metal and thus 100% spin polarization characters seem to be good candidates for spintronic applications.展开更多
The structural,electronic properties and formation energies of sulfur and alkaline earth codoped delafossite CuAlO_2 have been investigated using the first-principles density functional theory calculations.Our results...The structural,electronic properties and formation energies of sulfur and alkaline earth codoped delafossite CuAlO_2 have been investigated using the first-principles density functional theory calculations.Our results reveal that the volume of codoping systems increases with the increasing atomic radius of metal atoms.The formation energies under different growth conditions have been calculated,showing that the codoping systems are formed easily under O-rich growth conditions.Electronic band structures and density of states have been obtained.The decreased bandgaps,enhanced covalence and appearance of electron acceptors after codoping are all good for p-type conductivity.展开更多
基金Project(M26012)supported by the Foundation of National Laboratory of Solid State Microstructures,China
文摘A series of Cu-substituted Ni_(0.5-x)Cu_xZn_(0.5)Fe_2O_4(x=0.12,0.16,0.20,0.24 and 0.28) spinel ferrites were prepared by conventional ceramic method to investigate the effects of Cu compositional variation on the structure and dielectric properties.XRD patterns demonstrate that all the samples are crystallized in single-phase cubic spinel structure and the lattice constant increases with increasing Cu content.White grains observed by SEM are Cu-rich phase.The dielectric constant versus frequency curve displays a normal dielectric behavior of spinel ferrites.While the frequency dependence of dielectric loss tangent is found to be abnormal,exhibiting a peak at certain frequency for all Cu-substituted Ni-Zn ferrites.A maximum of the resistivity is observed at x=0.2 due to the decrease of hopping electrons between Fe^(2+) and Fe^(3+) in per unit volume,which is in contrast with the Cu content dependence of dielectric constant and dielectric loss.
文摘In this paper,the combined addition of copper or iron and sulphate ions onto TiO_(2) prepared by a simple sol-gel method is studied for formic acid photocatalytic conversion.A wide structural and morphological characterization of the different photocatalysts was performed by X-ray diffraction(XRD),N_(2)-physisorption for BET surface area measurements,scanning and transmission electronic microscopies(SEM and TEM),UV-Vis diffuse spectroscopy(DRS)and X-ray photoelectron spectroscopy(XPS),in order to correlate the physico-chemical properties of the materials to their photocatalytic efficiencies for formic acid oxidation.Results have shown important differences among the catalysts depending on the metal added.Sulphated TiO_(2)/Cu(1%Cu)was the best photocatalyst obtaining about 100% formic acid conversion in only 5 min.The appropriate physico-chemical features of this photocatalyst,given by the addition of combined copper and sulphate ions,explain its excellence in photocatalytic reaction.
基金supported by the National Natural Science Foundation of China (Grant No. 51071098)the State Key Development for Basic Research of China (Grant No. 2010CB631002)
文摘We have performed the first-principles calculations onto the structural,electronic and magnetic properties of seven 3d transition-metal(TM=V,Cr,Mn,Fe,Co,Ni and Cu) atom substituting cation Zn in both zigzag(10,0) and armchair(6,6) zinc oxide nanotubes(ZnONTs).The results show that there exists a structural distortion around 3d TM impurities with respect to the pristine ZnONTs.The magnetic moment increases for V-,Cr-doped ZnONTs and reaches maximum for Mn-doped ZnONTs,and then decreases for Fe-,Co-,Ni-and Cu-doped ZnONTs successively,which is consistent with the predicted trend of Hund's rule for maximizing the magnetic moments of the doped TM ions.However,the values of the magnetic moments are smaller than the predicted values of Hund's rule due to strong hybridization between p orbitals of the nearest neighbor O atoms of ZnONTs and d orbitals of the TM atoms.Furthermore,the Mn-,Fe-,Co-,Cu-doped(10,0) and(6,6) ZnONTs with half-metal and thus 100% spin polarization characters seem to be good candidates for spintronic applications.
基金Supported by the National Natural Science Foundation of China under Grant Nos.11347199,51402244,and 11547311the Specialized Research Fund for Doctoral Program of Higher Education of China under Grant No.20130184120028+2 种基金the Fundamental Research Fund for the Central UniversitiesChina under Grant Nos.2682014CX084,2682014ZT30,and 2682014ZT31the fund of the State Key Laboratory of Solidification Processing in NWPU under Grant No.SKLSP201511
文摘The structural,electronic properties and formation energies of sulfur and alkaline earth codoped delafossite CuAlO_2 have been investigated using the first-principles density functional theory calculations.Our results reveal that the volume of codoping systems increases with the increasing atomic radius of metal atoms.The formation energies under different growth conditions have been calculated,showing that the codoping systems are formed easily under O-rich growth conditions.Electronic band structures and density of states have been obtained.The decreased bandgaps,enhanced covalence and appearance of electron acceptors after codoping are all good for p-type conductivity.
