Weakening Pd─O Bonds by an Amorphous Pd Layer to Promote Electrocatalysis.

Construction of core-shell structured electrocatalysts with a thin noble metal shell is an effective strategy for lowering the usage of the noble metal and improving electrocatalytic properties because of the structure-induced geometric and electronic effects. Here, the synthesis of a novel core-shell structured nanocatalyst consisting of a thin amorphous Pd shell and a crystalline PdCu core and its significantly improved electrocatalytic properties for both formic acid oxidation and oxygen reduction reactions are shown. The electrocatalyst exhibits 4.

Effect of pH on the ozonolysis degradation of p-nitrophenol in aquatic environment and the synergistic effect of hydroxy radical.

Density functional theory (DFT) was employed to elucidate the mechanisms for ozonolysis reaction of p-nitrophenol (PNP) and its anion form aPNP. Thermodynamic data, coupled with Average Local Ionization Energies (ALIE) analysis, reveal that the ortho-positions of the OH/O groups are the most favorable reaction sites. Moreover, rate constant calculations demonstrate that the O attack on the C2-C3 bond is the predominant process in the reaction between neutral PNP and O.

Effective boosting of halogenated α, β-unsaturated C-dicarbonyl electrocatalytic hydrodehalogenation by 1 T'-MoS/TiCT (T = O, OH, F) heterojunctions: A theoretical study.

Halogenated α, β-unsaturated C-dicarbonyl (X-BDA), a novel family of high-toxicity ring cleavage products, is produced during the disinfection of phenolic compounds. The technique of electrocatalytic hydrodehalogenation (ECH) is efficient in rupturing carbon-halogen bonds and generating useful chemicals. This study used first principles to examine the ECH reaction mechanism of X-BDA and the subsequent hydrogenation reaction of the toxic derivative BDA over the 1 T'-MoS/TiCT (T = O, OH, F) catalysts.

Consecutive engineering of anodic graphene supported cobalt monoxide composite and cathodic nanosized lithium cobalt oxide materials with improved lithium-ion storage performances.

Downsizing the electrochemically active materials in both cathodic and anodic electrodes commonly brings about enhanced lithium-ion storage performances. It is particularly meaningful to explore simplified and effective strategies for exploiting nanosized electrode materials in the advanced lithium-ion batteries. In this work, the spontaneous reaction between few-layered graphene oxide (GO) and metallic cobalt (Co) foils in mild hydrothermal condition is for the first time employed to synthesize a reduced graphene oxide (RGO) supported nanosized cobalt monoxide (CoO) anode material (CoO@RGO).

In Situ Charge Modification within Prussian Blue Analogue Nanocubes by Plasma for Oxygen Evolution Catalysis.

A targeted defect-induced strategy of metal sites in a porous framework is an efficient avenue to improve the performance of a catalyst. However, achieving such an activation without destroying the ordered framework is a major challenge. Herein, a dielectric barrier discharge plasma can etch the Fe(CN) group of the NiFe Prussian blue analogue framework in situ through reactive oxygen species generated in the air.

Efficient removal of Cl-DBPs by direct-indirect continuous hydrodechlorination reduction reaction on TiCX surface: A theoretical calculation.

Degradation of Chlorine-containing disinfection by-products(Cl-DBPs) on surface by electrocatalytic hydrodechlorination (EHDC) is considered a promising advanced water treatment method. Cl-DBPs have ecological toxicity and health risks so that it is urgent to degrade DBPs. We designed and verified the degradation performance of the EHDC of 18 kinds of DBPs (TAAs, TANs, TALs, TNMs, TAcAms, THMs) with different substituents led by the TiCX(X = O/OH) system by the first-principles.

Activation of Co-O bond in (110) facet exposed CoO by Cu doping for the boost of propane catalytic oxidation.

Defects engineering in metal oxide is an important avenue for the promotion of VOCs catalytic oxidation. Herein, the influence of crystal facet of CoO is first investigated for the propane oxidation. An intelligent Cu doping is subsequently performed in the most active (110) facet exposed CoO catalyst.

Facile Fabrication of Highly Hydrophobic Onion-like Candle Soot-Coated Mesh for Durable Oil/Water Separation.

Although sundry superhydrophobic filtrating materials have been extensively exploited for remediating water pollution arising from frequent oil spills and oily wastewater emission, the expensive reagents, rigorous reaction conditions, and poor durability severely restrict their water purification performance in practical applications. Herein, we present a facile and cost-effective method to fabricate highly hydrophobic onion-like candle soot (CS)-coated mesh for versatile oil/water separation with excellent reusability and durability. Benefiting from a superglue acting as a binder, the sub-micron CS coating composed of interconnected and intrinsic hydrophobic carbon nanoparticles stably anchors on the surface of porous substrates, which enables the mesh to be highly hydrophobic (146.

Simulation degradation of bromophenolic compounds in chlorine-based advanced oxidation processes: Mechanism, microscopic and apparent kinetics, and toxicity assessment.

Chlorine-based advanced oxidation processes (AOPs) have been extensively studied to remove contaminants through generating HO and reactive chlorine species, including ClO and Cl. In this work, 2,4,6-tribromoanisole (246TBA) and 2,4,6-tribromophenol (246TBP) were selected as model to investigate the reaction mechanisms and micro-kinetics of brominated contaminants with HO, ClO and Cl in chlorine-based AOPs. Also, the apparent degradation kinetics of two compounds were simulated at pH 3.

Determination of metabolic phenotype and potential biomarkers in the liver of heroin addicted mice with hepatotoxicity.

Background: Heroin is a semi-synthetic opioid that is commonly abused drugs in the world. It can cause hepatic injury and lead to multiple organs dysfunction to its addicts. Only a few reports exist on the metabolic changes and mechanisms in the liver of heroin-addicted mice with hepatic injury.

Reactivity of aromatic contaminants towards nitrate radical in tropospheric gas and aqueous phase.

Aromatic compounds (ACs) give a substantial contribution to the anthropogenic emissions of volatile organic compounds. Nitrate radicals (NO) are significant oxidants in the lower troposphere during nighttime, with concentrations of (2-20) × 10 molecules cm. In this study, the tropospheric gas and liquid phase reactions of ACs with nitrate radical are investigated using theoretical computational methods, which can give a deep insight into the reaction mechanisms and kinetics.

Theoretical investigation on the contribution of HO, SO and CO radicals to the degradation of phenacetin in water: Mechanisms, kinetics, and toxicity evaluation.

Indirect oxidation induced by reactive free radicals, such as hydroxyl radical (HO), sulfate radical (SO) and carbonate radical (CO), plays an important or even crucial role in the degradation of micropollutants. Thus, the coadjutant degradation of phenacetin (PNT) by HO, SO and CO, as well as the synergistic effect of O on HO and HO were studied through mechanism, kinetics and toxicity evaluation. The results showed that the degradation of PNT was mainly caused by radical adduct formation (RAF) reaction (69% for Г, the same as below) and H atom transfer (HAT) reaction (31%) of HO.

Catalytic mechanism and pathways of 1, 2-dichloropropane oxidation over LaMnO perovskite: An experimental and DFT study.

The rational comprehension on the catalytic mechanism and pathways of chlorinated volatile organic compounds (CVOCs) oxidation is meaningful for the design of high performance catalytic materials. Herein, we attempted to elucidate the catalytic mechanism and pathways of 1, 2-dichloropropane (1, 2-DCP) oxidation over LaMnO perovskite from experimental and theoretical studies. Experimental results indicate that the initial dechlorination of 1, 2-DCP into allyl chloride (AC) can be readily achieved over LaMnO, while the further decomposition of AC is more vulnerable to be affected by the reaction conditions and strongly dependent on the surface active oxygen species.

Synthesis of a zinc ferrite effectively encapsulated by reduced graphene oxide composite anode material for high-rate lithium ion storage.

Effectively immobilizing nano-sized electrochemical active materials with a 3D porous framework constituted by conductive graphene sheets brings in enhanced lithium ion storage properties. Herein, a reduced graphene oxide (RGO) supported zinc ferrite (ZnFeO) composite anode material (ZnFeO/RGO) is fabricated by a simple and effective method. Firstly, redox reaction takes place between the oxygen-containing functional groups on few-layered graphene oxide (GO) sheets and controlled quantity of metallic Zn atoms.

A Novel G Protein-Biased and Subtype-Selective Agonist for a G Protein-Coupled Receptor Discovered from Screening Herbal Extracts.

Subtype selectivity and functional bias are vital in current drug discovery for G protein-coupled receptors (GPCRs) as selective and biased ligands are expected to yield drug leads with optimal on-target benefits and minimal side-effects. However, structure-based design and medicinal chemistry exploration remain challenging in part because of highly conserved binding pockets within subfamilies. Herein, we present an affinity mass spectrometry approach for screening herbal extracts to identify active ligands of a GPCR, the 5-HT receptor.