Publications by authors named "Haijie Cao"

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.

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  • Rechargeable nickel-zinc (Ni-Zn) batteries are promising for large-scale use due to their high voltage, cost-effective zinc anode, and good safety, but suffer from cathode material limitations like overcharging and capacity loss.
  • A new synthesis method for hierarchical nickel-cobalt (Ni-Co) hydroxides is introduced, utilizing metal-organic frameworks (MOFs) to create hollow structures that boost surface area and improve conductivity.
  • With the optimized Ni-Co hydroxide, the Ni-Zn battery shows impressive energy outputs of 338 Wh kg-1 at a lower power and 142 Wh kg-1 at high power, demonstrating the potential of the MOF approach for better battery performance.
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  • Advanced oxidation processes using peracetic acid (PAA) are effective at removing contaminants like sulfamethoxazole (SMX) by generating reactive species that degrade these pollutants.
  • The study found that different organic radicals and acids have varying efficiencies in degrading SMX, with specific reactive radicals showing a greater ability to purify SMX.
  • The degradation of SMX primarily occurs through chemical reactions involving the benzene ring and amino groups, emphasizing the importance of these reactive radicals in AOPs using organic peracetic acids.
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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.

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  • Electrochemical hydrogen evolution reaction (HER) from water splitting is a promising way to produce hydrogen using renewable energy, with molybdenum carbide (MoC) as an effective catalyst alternative to noble metals.
  • The study introduces a phase-transition strategy, showing that tungsten (W) doping helps convert hexagonal β-MoC to cubic δ-MoC, creating heterointerface-rich MoC composites that enhance electron accumulation and improve HER kinetics.
  • Key findings suggest that the interface between β-MoC and MoO optimizes the electronic structure and hydrogen adsorption properties, leading to outstanding catalytic performance, characterized by low overpotential, small Tafel slope, and high stability.
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  • The study focuses on enhancing microwave absorption (MA) in composite materials, which is influenced by polarization loss due to charge redistribution.
  • Iron phthalocyanine (FePc) is paired with nitrogen-doped graphene (N-rGO) to optimize MA performance by acting as polarization sites and improving dipole moments.
  • Experimental results indicate that the combination of FePc and N-rGO leads to significant charge interactions, resulting in a maximum reflection loss of -49.3 dB at 5.4 GHz and notable heat dissipation properties.
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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.

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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).

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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.

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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.

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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.

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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.

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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.

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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.

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  • Research on radical oxidation processes using peracetic acid is limited, focusing on the reactions of acetaminophen (ACT) with hydroxyl and organic radicals.
  • The study calculated the reactivities of key organic radicals and found that CHCOO and HO are the most effective in degrading ACT, with CHCOO also playing a significant role in hydroxylating aromatic compounds.
  • CHCOOO demonstrated high reactivity, particularly with phenolate and aniline, and the hydroxylation by CHCOO may produce more toxic hydroxylated products.
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  • ClO and BrO are newly identified reactive radicals that help break down micropollutants, but more research is needed on their effectiveness in this area.
  • A study on caffeine's degradation revealed that the dominant reaction for HO, ClO, and BrO involves radical adduct formation, with specific reaction sites varying for each radical.
  • The research found that while ClO has a significant role in caffeine degradation, it and BrO do not produce stable harmful intermediates, though caffeine and its breakdown products can be toxic to both humans and aquatic life.
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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.

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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.

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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.

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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.

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  • - Metal-organic frameworks (MOFs) provide a stable platform for attaching molecular catalysts, enhancing their recovery and helping to identify their structure.
  • - A specific MOF was designed with accessible sites that can host various rhodium(I) complexes, allowing for the study of their catalytic activity in processes like ethylene hydrogenation.
  • - The study found that the rhodium complex with bis(ethylene) and the BF anion was the most effective catalyst for converting butene, while the complex with the chloride anion showed much lower activity due to strong inhibitory interactions.
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  • This text indicates a correction to a previously published article, specifically with the DOI 10.1021/acscentsci.9b01125.
  • It suggests that there might have been errors or inaccuracies in the original article that needed to be addressed.
  • Corrections like these are common in academic publishing to ensure the integrity and accuracy of scientific literature.
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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.

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  • The study investigates the breakdown of p-nitrophenol (p-NP) using hydroxyl radicals (HO) and provides insights through theoretical methods like density functional theory (DFT).
  • Major intermediates identified include 4-nitrophenoxy and 1,2-dihydroxy-4-nitrocylohexadienyl radicals, aligning with experimental findings, while some previously unidentified chemical structures were also analyzed.
  • Results indicate that HO-initiated degradation is the most significant method for p-NP breakdown, with further reactions involving HO and O enhancing effectiveness, and the toxicity of final products is generally lower than that of p-NP itself.
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  • HfNb24O62 is a niobium-based oxide that serves as an efficient intercalation-type anode material for lithium-ion batteries, with excellent Li+ storage capabilities.
  • The material features a unique Wadsley-Roth shear structure and a large unit-cell volume, which contribute to its high lithium-ion diffusion coefficient.
  • HfNb24O62 demonstrates impressive performance metrics, including high capacity, safe operating potential, high rate capability, and good cycling stability.
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