Fe(III) grafted MoO3 nanorods for effective electrocatalytic fixation of atmospheric N2 to NH3

Electrocatalytic nitrogen reduction reaction (ENRR) offers a carbon-neutral process to fix nitrogen into ammonia, but its feasibility depends on the development of highly efficient electrocatalysts. Herein, we report that Fe ion grafted on MoO₃ nanorods synthesized by an impregnation technique can efficiently enhance the electron harvesting ability and the selectivity of H⁺ during the NRR process in neutral electrolyte. In 0.1 M Na₂SO₄ solution, the electrocatalyst exhibited a remarkable NRR activity with an NH₃ yield of 9.66 μg h^?1 mg^?1_cat and a Faradaic efficiency (FE) of 13.1%, far outperforming the ungrafted MnO₃. Density functional theory calculations revealed that the Fe sites are major activation centers along the alternating pathway.     

Density functional theory study of the hydrogen evolution reaction in haeckelite boron nitride quantum dots

To satisfy arising energy needs and to handle the forthcoming worldwide climate transformation, the major research attention has been drawn to environmentally friendly, renewable and abundant energy resources. Hydrogen plays an ideal and significant role is such resources, due to its non-carbon based energy and production through clean energy. In this work, we have explored catalytic activity of a newly predicted haeckelite boron nitride quantum dot (haeck-BNQD), constructed from the infinite BN sheet, for its utilization in hydrogen production. Density functional theory calculations are employed to investigate geometry optimization, electronic and adsorption mechanism of haeck-BNQD using Gaussian16 package, employing the hybrid B3LYP and wB97XD functionals, along with 6–31G(d,p) basis set. A number of physical quantities such as HOMO/LUMO energies, density of states, hydrogen atom adsorption energies, Mulliken populations, Gibbs free energy, work functions, overpotentials, etc., have been computed and analysed in the context of the catalytic performance of haeck-BNQD for the hydrogen-evolution reaction (HER). Based on our calculations, we predict that the best catalytic performance will be obtained for H adsorption on top of the squares or the octagons of haeck-BNQD. We hope that our prediction of most active catalytic sites on haeck-BNQD for HER will be put to test in future experiments.     

Estimation of gradient size of interfacial strain and its optimization for effective magnetoelectric coupling in (CoFe2O4) – (0.93Na0.5Bi0.5TiO3 – 0.07BaTiO3), 2-2 nano-composites

Strain-mediated coupling between the magnetic and electrically ordered phases plays a significant role in magnetoelectric (ME) nano-composites. This study explores a method to analyse and quantify interfacial strain using a grazing angle scan (α) in a ME composite optimised for a specific microstructure. The details of strain around the interface CoFe₂O₄ (CFO) – 0.93Na_0.5Bi_0.5TiO₃ – 0.07BaTiO₃ (NBT-BT) was determined by performing ‘α’ scan, in order to gather information at various depths of the NBT-BT layer around maximum intensity (110) reflection. The strain around the interface was observed to dominate over a spatial region of ～20–30 nm away from the interface. The Piezoresponse force microscopy (PFM) studies performed near the interface reveal that the strain constrain experienced by the ferroelectric layer operates such that polarisation rotation and domain wall motion are constrained compared to the strain relaxed region of the film. For effective strain transfer, heterostructures grown with optimised thicknesses (～20–30 nm) exhibited a superior inverse piezomagnetic effect.     

The Chemistry of DPPH· Free Radical and Congeners

Since the discovery in 1922 of 2,2-diphenyl-1-(2,4,6-trinitrophenyl) hydrazyl stable free radical (DPPH^·), the chemistry of such open-shell compounds has developed continuously, allowing for both theoretical and practical advances in the free radical chemistry area. This review presents the important, general and modern aspects of the chemistry of hydrazyl free radicals and the science behind it.     

对“垃圾衍生燃料”RDF之探析

当前,我国水泥工业在可燃废弃物应用技术方面都还处于一家一户、自制自用、效率极低的初级阶段。发达国家的替代燃料:“垃圾衍生燃料”RDF、“固体回收燃料”SRF、“次煤”Subcoal和“纸塑垃圾衍生燃料”RPF制成的原材料都是可燃废弃物,只是处理工艺技术不同或者由垃圾中分拣出的可燃废弃物不同,制成颗粒状衍生燃料的品质不同,这些都可以替代部分甚或替代全部化石燃料在水泥窑炉中应用。我国大力发展“替代燃料”产业,有助于水泥工业消纳更多的“可燃废弃物”,为改善环境尤其是城镇环境和面貌,为我国的节能减排和绿色高质量发展发挥更大的作用。     

Sulfur doped biocarbon obtained from Sargassum spp. for the oxygen reduction reaction

Sulfured doped carbon electrocatalysts is synthesized from the waste biomass Sargassum spp. Two doping procedures are examined to determine which is better for Oxygen Reduction Reaction (ORR); one by doping biocarbon obtained from the pyrolysis of the biomass and the second through a process of in situ doping in autoclave. The electrocatalyst are obtained from pyrolysis of the sample at 700 °C, which is finally characterized as a metal free electrocatalyst for the ORR. The electrocatalyst are characterized by BET surface area analysis, Raman spectroscopy, X-ray Photoelectron Spectroscopy (XPS) and the electrochemical characterization is determined in 0.1 M KOH. The sample SSKPT-1 exhibits a promising electrocatalytic activity with an onset potential of 0.896 V vs RHE and a current density of 5 mA cm^?2 (at 0.2 V vs. RHE) which could be partly attributed to its high BET surface area of 2755 m² g^?1.     

Resistance reduction effect of potassium bismuth titanate doping in yttrium–manganese co-doped medium Curie temperature barium titanate lead free ceramics through improved synthesis process

Through improved synthesis process, resistance reduction effect of (K_0.5Bi_0.5)TiO₃ (KBT) doping in Y–Mn co-doped BaTiO₃ (BT) lead free ceramics was investigated. By different doping methods (doping K₂O, Bi₂O₃ and TiO₂ or synthesized KBT), medium Curie temperature (around 130 °C) lead free BT ceramics were obtained with ultra-low resistivity (13.84 Ωcm) with a temperature maintaining process at 700 °C. In this contribution, effect of sintering process and doping methods is discussed in detail.     

Reactive Oxygen and Nitrogen Species in Defense/Stress Responses Activated by Chitosan in Sycamore Cultured Cells

Chitosan (CHT) is a non-toxic and inexpensive compound obtained by deacetylation of chitin, the main component of the exoskeleton of arthropods as well as of the cell walls of many fungi. In agriculture CHT is used to control numerous diseases on various horticultural commodities but, although different mechanisms have been proposed, the exact mode of action of CHT is still unknown. In sycamore (Acer pseudoplatanus L.) cultured cells, CHT induces a set of defense/stress responses that includes production of H₂O₂ and nitric oxide (NO). We investigated the possible signaling role of these reactive molecules in some CHT-induced responses by means of inhibitors of production and/or scavengers. The results show that both reactive nitrogen and oxygen species are not only a mere symptom of stress conditions but are involved in the responses induced by CHT in sycamore cells. In particular, NO appears to be involved in a cell death form induced by CHT that shows apoptotic features like DNA fragmentation, increase in caspase-3-like activity and release of cytochrome c from the mitochondrion. On the contrary, reactive oxygen species (ROS) appear involved in a cell death form induced by CHT that does not show these apoptotic features but presents increase in lipid peroxidation.     

A simulation study of reduction kinetics for sponge iron production in a rotary hearth furnace

ABSTRACT

A mathematical model has been developed by coupling genetic algorithm (GA) with heat and material balance equations to estimate rate parameters and solid-phase evolution related to the reduction of iron ore-coal composite pellets in a multi-layer bed Rotary hearth Furnace (RHF). The present process involves treating iron ore-coal composite pellets in a crucible over the hearth in RHF. The various solid phases evolved at the end of the process are estimated experimentally, and are used in conjunction with the model to estimate rate parameters. The predicted apparent activation energy for the wustite reduction step is found to be lower than those of the reduction of higher oxides. The thermal efficiency is found to decrease significantly with an increase in the carbon content of the pellet. Thermal efficiency was also found to increase mildly up to three layers. Multilayer bed remains as a potential design parameter to increase thermal efficiency.     

Ceramics composites from iron ore tailings and blast furnace slag

The search for materials and methods capable of reducing human impacts on the environment is of utmost importance nowadays. This study's primary purpose was to analyze the technical feasibility of ceramic composites production utilizing Fundão Dam's Iron Ore Tailings (IOT), Blast Furnace Slag (BFS) from charcoal, and Foundry Sand (FS) as partial substitutes for the traditional raw materials – sand and clay – for application in building industry materials. The composites were molded in rectangular specimens and fired at temperatures of 900, 950, 1000, 1050, and 1200 °C. The developed materials were analyzed and characterized by X-Ray Diffraction (XRD), Scanning Electron Microscopy (SEM), Energy Dispersive Spectroscopy (EDS), Thermogravimetry (TGA), and Differential Thermal Analysis (DTA). The obtained materials had flexural strength modulus of up to 12.19 MPa, water absorption ranging from 2 to 22%, linear shrinkage ranging from 0.02 to 6.50%, and apparent density ranging from 2.03 to 1.63 g/cm³. The study of the internal structure formation process revealed the formation of amorphous structures in the composites. The results demonstrated that these waste materials may be jointly used in construction materials, contributing to the reduction of natural resource extraction, besides enabling their correct disposal, minimizing environmental impacts, and improving the life quality of the surrounding communities.