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First-principles study of electronic structure and magnetic properties of Sr_(3)Fe_(2)O_(5) oxide

Chinese Physics B 2021年第11期30卷 515-518页

作者： Mavlanjan Rahman Jiuyang He School of Physics and Electronic Engineering Xinjiang Normal UniversityUrumqi 830054China

We investigate the electronic structure and magnetic properties of layered compound Sr_(3)Fe_(2)O_(5) based on firstprinciples calculations in the framework of density functional theory with GGA+U *** high pressure,the ladder-type layered structure of Sr_(3)Fe_(2)O_(5) is transformed into the infinite layered structure accompanied by a transition from G-type anti-ferromagnetic(AFM)insulator to ferromagnetic(FM)metal and a spin transition from S=2 to S=*** reproduce these transformations in our calculations and give a clear physical interpretation.

关键词： Sr3Fe2O5 first-principles calculation electronic structure magnetism

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Effects of iron precursors on the structure and catalytic performance of iron molybdate prepared by mechanochemical route for methanol to formaldehyde

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Chinese Journal of Chemical Engineering 2020年第6期28卷 1603-1611页

作者： Lingtao Kong Shengtao Xu Xue Liu Chaofan Liu Dandan Zhang Ling Zhao Key Laboratory of Coal Clean Conversion&Chemical Engineering Process College of Chemistry and Chemical EngineeringXinjiang UniversityUrumqi 830046China Key Laboratory of Oil and Gas Fine Chemicals of Education College of Chemistry and Chemical EngineeringXinjiang UniversityUrumqi 830046China

Mechanochemical synthesis has been applied for many novel material preparations and gained more and more attention due to green and high-efficiency recently. In order to explore the influences of iron precursors on structure and performance of iron molybdate catalyst prepared by mechanochemical route, three typical and cheap iron precursors have been used in preparation of iron molybdate catalyst. Many characterization methods have been employed to obtain the physical and chemical properties of iron molybdate catalyst. Results indicate that iron precursors have the significant impact on the phase composition, crystal morphology and catalytic performance in the conversion of methanol to formaldehyde. It is hard to regulate the phase composition by changing Mo/Fe mole ratios for Fe2(SO4)3 as iron precursor. In addition, as for Fe2(SO4)3, the formaldehyde yield is lower than that from iron molybdate catalyst prepared with Fe(NO3)3·9H2O due to the reduction in Fe2(MoO4)3 phase as active phase. Based on mechanochemical and coprecipitation method, the solvent water could be a key factor for the formation of MoO3 and Fe2(MoO4) for FeCl3·6H2O and Fe2(SO4)3 as precursors. Iron molybdate catalyst prepared with Fe(NO3)3·9H2O by mechanochemical route, shows the best methanol conversion and formaldehyde yield in this reaction.

关键词： Iron precursors Mechanochemical route Iron molybdate catalyst Methanol oxidation

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