Activities of FeO in CaO-SiO2-Al2O3-MgO-FeO slags were determined at 1673 K by electrochemical of the solid electrolyte cell： Mo [Mo＋MoOu[ZrO2（MgO）[Fe＋（CaO-SiO2-Al2O3-MgO-FeO）＋Ag[Fe. The influences of slag com...Activities of FeO in CaO-SiO2-Al2O3-MgO-FeO slags were determined at 1673 K by electrochemical of the solid electrolyte cell： Mo [Mo＋MoOu[ZrO2（MgO）[Fe＋（CaO-SiO2-Al2O3-MgO-FeO）＋Ag[Fe. The influences of slag compositions and basicity on FeO activities were analyzed. The results reveal that, for slags of fixed （%CaO）/（%SiO2） ratio, MgO and Al2O3 content, there was an increase of FeO activities with increase of FeO content. For slags with constant {（%CaO）＋ （%MgO）}/（%SiO2） ratio, fixed FeO and A1203 content, FeO activities decreased when MgO content increased from 5% to 10%, and increased with the increase of MgO content when it was over 10%. The FeO activities increased when （%CaO）/（%SiO2） ratio changed from 1.03 to 1.30 in the slags of constant MgO, FeO and Al2O3 content.展开更多
The adsorption properties of atomic and molecular species on Ir4/MgO and Ir4/γ-Al2O3 have been systematically studied by means of planewave density functional theory（DFT）calculations using the periodic boundary con...The adsorption properties of atomic and molecular species on Ir4/MgO and Ir4/γ-Al2O3 have been systematically studied by means of planewave density functional theory（DFT）calculations using the periodic boundary conditions.The binding energies of these species were ordered as follows：H2O〈C2H4〈H〈OH〈S〈N〈O〈C.The adsorption energies of adatoms on Ir4/MgO were larger than those on Ir4/γ-Al2O3 except hydrogen atom,but were in reverse for the molecules calculated.In addition,the difference of adsorption energies on MgO and γ-Al2O3 supports has been elucidated by analyzing the electronic properties.A detailed investigation on state density clarifies the nature of the magnitude of adsorption energy.These calculated results are consistent well with the available experimental and theoretical results.展开更多
The various surface species[H_XRu_3(CO)_9(CCO)]^(2-X)(X=0-2)prepared from impregnation of[PPN]_2[Ru_3(CO)_9(CCO)]on SiO_2-Al_2O_3,SiO_2 and MgO show quite different activities and selectivities for oxygenates and etha...The various surface species[H_XRu_3(CO)_9(CCO)]^(2-X)(X=0-2)prepared from impregnation of[PPN]_2[Ru_3(CO)_9(CCO)]on SiO_2-Al_2O_3,SiO_2 and MgO show quite different activities and selectivities for oxygenates and ethane in ethylene hydroformylation.展开更多
基金Project supported by the National Natural Science Foundation of China （Grant No.50574036）
文摘Activities of FeO in CaO-SiO2-Al2O3-MgO-FeO slags were determined at 1673 K by electrochemical of the solid electrolyte cell： Mo [Mo＋MoOu[ZrO2（MgO）[Fe＋（CaO-SiO2-Al2O3-MgO-FeO）＋Ag[Fe. The influences of slag compositions and basicity on FeO activities were analyzed. The results reveal that, for slags of fixed （%CaO）/（%SiO2） ratio, MgO and Al2O3 content, there was an increase of FeO activities with increase of FeO content. For slags with constant {（%CaO）＋ （%MgO）}/（%SiO2） ratio, fixed FeO and A1203 content, FeO activities decreased when MgO content increased from 5% to 10%, and increased with the increase of MgO content when it was over 10%. The FeO activities increased when （%CaO）/（%SiO2） ratio changed from 1.03 to 1.30 in the slags of constant MgO, FeO and Al2O3 content.
文摘The adsorption properties of atomic and molecular species on Ir4/MgO and Ir4/γ-Al2O3 have been systematically studied by means of planewave density functional theory（DFT）calculations using the periodic boundary conditions.The binding energies of these species were ordered as follows：H2O〈C2H4〈H〈OH〈S〈N〈O〈C.The adsorption energies of adatoms on Ir4/MgO were larger than those on Ir4/γ-Al2O3 except hydrogen atom,but were in reverse for the molecules calculated.In addition,the difference of adsorption energies on MgO and γ-Al2O3 supports has been elucidated by analyzing the electronic properties.A detailed investigation on state density clarifies the nature of the magnitude of adsorption energy.These calculated results are consistent well with the available experimental and theoretical results.
文摘The various surface species[H_XRu_3(CO)_9(CCO)]^(2-X)(X=0-2)prepared from impregnation of[PPN]_2[Ru_3(CO)_9(CCO)]on SiO_2-Al_2O_3,SiO_2 and MgO show quite different activities and selectivities for oxygenates and ethane in ethylene hydroformylation.
