The Lattice Mismatch-Driven Photochemical Self-Assembly of Supported Heterostructures for Stable and Enhanced Electrocatalytic Carbon Dioxide Reduction Reaction.

Metallic heterostructural nanocrystals (HNCs) hold immense potential in electrocatalytic carbon dioxide reduction reaction (CORR) owing to their abundant active sites and high intrinsic activity. However, a significant challenge still remains in achieving controlled nucleation and growth sites for HNCs on supports and comprehending the influence of the structure-activity relationship on electrocatalytic CORR performance. This work presents a photochemical self-assembly technique without the necessity for reducing agents or facet-specific capping agents.

Coherent NiS@SnSnanosheet for accelerating electrocatalytic nitrate reduction to ammonia.

The development of an effective and selective catalyst is the key to improving the multi-electron transfer nitrate reduction reaction (NORR) to ammonia. Here, we synthesized a coherent NiS@SnSnanosheet catalyst loaded on carbon cloth via one-step solvothermal method. Experimental data reveals that the integration of NiSand SnScan enhance the NORR performance in terms of high NHyield rate of 408.

Ionic Pumping Effect at the Tailored Mesoporous Carbon Interface for an Extra-Stable Lithium Ion Battery at Low Temperatures.

Ion transportation at the interface significantly influences the electrochemical performance of the lithium ion battery, especially at high rates and low temperatures. Here, we develop a controlled self-assembly strategy for constructing a mesoporous carbon nanolayer with a uniform pore size and varied thicknesses on the two-dimensional monolayer MXene substrate. On the basis of the excellent electron conductivity of MXene, the mesoporous carbon layer is found with a voltage-driven ion accumulation effect, acting as an "ionic pump".

Machine learning-based QSAR and LB-PaCS-MD guided design of SARS-CoV-2 main protease inhibitors.

The global outbreak of the COVID-19 pandemic caused by the SARS-CoV-2 virus had led to profound respiratory health implications. This study focused on designing organoselenium-based inhibitors targeting the SARS-CoV-2 main protease (M). The ligand-binding pathway sampling method based on parallel cascade selection molecular dynamics (LB-PaCS-MD) simulations was employed to elucidate plausible paths and conformations of ebselen, a synthetic organoselenium drug, within the M catalytic site.

Spheroidization: The Impact of Precursor Morphology on Solid-State Lithiation Process for High-Quality Ultrahigh-Nickel Oxide Cathodes.

Layered oxides with ultrahigh nickel content are considered promising high energy cathode materials. However, their cycle stability is constrained by a series of heterogeneous structural transformations during the complex solid-state lithiation process. By in-depth investigation into the solid-state lithiation process of LiNiCoMnO, it is found that the protruded parts on the surface of precursor particles tend to be surrounded by locally excessive LiOH, which promotes the formation of a rigid and dense shell during the early stage of lithiation process.

Comparative Study of Machine Learning-Based QSAR Modeling of Anti-inflammatory Compounds from Durian Extraction.

Quantitative structure-activity relationship (QSAR) analysis, an silico methodology, offers enhanced efficiency and cost effectiveness in investigating anti-inflammatory activity. In this study, a comprehensive comparative analysis employing four machine learning algorithms (random forest (RF), gradient boosting regression (GBR), support vector regression (SVR), and artificial neural networks (ANNs)) was conducted to elucidate the activities of naturally derived compounds from durian extraction. The analysis was grounded in the exploration of structural attributes encompassing steric and electrostatic properties.

Photochemical engineering unsaturated Pt islands on supported Pd nanocrystals for a robust pH-universal hydrogen evolution reaction.

The rational design of heterostructured nanocrystals (HNCs) is of great significance for developing highly efficient hydrogen evolution reaction (HER) electrocatalysts. However, a significant challenge still lies in realizing the controllable synthesis of desired HNCs directly onto a support and exploring their structure-activity-dependent HER performance. Herein, we reported various controllable Pd@Pt core-shell HNCs with optimal hybrid structures a photochemical deposition strategy.

A 3D Cross-Linked Metal-Organic Framework (MOF)-Derived Polymer Electrolyte for Dendrite-Free Solid-State Lithium-Ion Batteries.

Lithium metal batteries (LMBs) with high energy density have received widespread attention; however, there are usually issues with lithium dendrite growth and safety. Therefore, there is a demand for solid electrolytes with high mechanical strength, room-temperature ionic conductivity, and good interface performance. Herein, a 3D cross-linked metal-organic framework (MOF)-derived polymer solid electrolyte exhibits good mechanical and ionic conductive properties simultaneously, in which the MOF with optimized pore size and strong imidazole cation sites can restrict the migration of anions, resulting in a uniform Li flux and a high lithium-ion transference number (0.

Design of electron-donating group substituted 2-PAM analogs as antidotes for organophosphate insecticide poisoning.

The use of organophosphate (OPs) pesticides is widespread in agriculture and horticulture, but these chemicals can be lethal to humans, causing fatalities and deaths each year. The inhibition of acetylcholinesterase (AChE) by OPs leads to the overstimulation of cholinergic receptors, ultimately resulting in respiratory arrest, seizures, and death. Although 2-pralidoxime (2-PAM) is the FDA-approved drug for treating OP poisoning, there is difficulty in blood-brain barrier permeation.

Synergistic strengthening of PVA ionic conductive hydrogels using aramid nanofibers and tannic acid for mechanically robust, antifreezing, water-retaining and antibacterial flexible sensors.

Ion-conductive hydrogels with multi-functionality have gained significant attraction as flexible sensors in various fields such as wearable health monitoring and human motion detection, owing to their high ion conductivity, excellent flexibility and stretchability, and easy availability. In this work, multifunctional ion-conductive hydrogel with excellent mechanical properties, antifreezing properties, water retention and antibacterial performance was fabricated by the freeze-thaw crosslinking between polyvinyl alcohol (PVA) and aramid nanofibers (ANF), and the subsequent solution immersion crosslinking in a mixture of tannic acid (TA) and CaCl solution (DMSO/HO as co-solvent). The rational engineering of a multi-spatial distributed hydrogen bond and Ca coordination bond networks within the hydrogel led to a significant improvement in mechanical properties.

A Surfactant-Free and General Strategy for the Synthesis of Bimetallic Core-Shell Nanocrystals on Reduced Graphene Oxide through Targeted Photodeposition.

Tunable physicochemical properties of bimetallic core-shell heterostructured nanocrystals (HNCs) have shown enormous potential in electrocatalytic reactions. In many cases, HNCs are required to load on supports to inhibit catalyst aggregation. However, the introduction of supports during the process of growing core-shell HNCs makes the synthesis much more complicated and difficult to control precisely.

3D-printed biodegradable magnesium alloy scaffolds with zoledronic acid-loaded ceramic composite coating promote osteoporotic bone defect repair.

Osteoporotic fracture is one of the most serious complications of osteoporosis. Most fracture sites have bone defects, and restoring the balance between local osteogenesis and bone destruction is difficult during the repair of osteoporotic bone defects. In this study, we successfully fabricated three-dimensional (3D)-printed biodegradable magnesium alloy (Mg-Nd-Zn-Zr) scaffolds and prepared a zoledronic acid-loaded ceramic composite coating on the surface of the scaffolds.

Highly Selective Catalytic Oxi-upcycling of Polyethylene to Aliphatic Dicarboxylic Acid under a Mild Hydrogen-Free Process.

A low-temperature hydrogen-free process for upcycling polyethylene (PE) plastics into aliphatic dicarboxylic acid is developed using a heterogeneous catalyst Ru/TiO . The low-density PE (LDPE) conversion can reach 95 % in 24 h under a pressure of 1.5 MPa air at 160 °C with 85 % of the liquid product yield, which mainly is low molecular weight aliphatic dicarboxylic acid.

Quantitative Structure-Electrochemistry Relationship (QSER) Studies on Metal-Amino-Porphyrins for the Rational Design of CO Reduction Catalysts.

The quantitative structure-electrochemistry relationship (QSER) method was applied to a series of transition-metal-coordinated porphyrins to relate their structural properties to their electrochemical CO reduction activity. Since the reactions mainly occur within the core of the metalloporphyrin catalysts, the cluster model was used to calculate their structural and electronic properties using density functional theory with the M06L exchange-correlation functional. Three dependent variables were employed in this work: the Gibbs free energies of H*, C*OOH, and O*CHO.

Rational Design of a Low-Data Regime of Pyrrole Antioxidants for Radical Scavenging Activities Using Quantum Chemical Descriptors and QSAR with the GA-MLR and ANN Concepts.

A series of pyrrole derivatives and their antioxidant scavenging activities toward the superoxide anion (O), hydroxyl radical (OH), and 1,1-diphenyl-2-picryl-hydrazyl (DPPH) served as the training data sets of a quantitative structure-activity relationship (QSAR) study. The steric and electronic descriptors obtained from quantum chemical calculations were related to the three O, OH, and DPPH scavenging activities using the genetic algorithm combined with multiple linear regression (GA-MLR) and artificial neural networks (ANNs). The GA-MLR models resulted in good statistical values; the coefficient of determination () of the training set was greater than 0.

High-Rate Organic Cathode Constructed by Iron-Hexaazatrinaphthalene Tricarboxylic Acid Coordination Polymer for Li-Ion Batteries.

The sluggish ion-transport in electrodes and low utilization of active materials are critical limitations of organic cathodes, which lead to the slow reaction dynamics and low specific capacity. In this study, the hierarchical tube is constructed by iron-hexaazatrinaphthalene tricarboxylic acid coordination polymer (Fe-HATNTA), using HATNTA as the self-engaged template to coordinate with Fe ions. This Fe-HATNTA tube with hierarchical porous structure ensures the sufficient contact between electrolyte and active materials, shortens the diffusion distance, and provides more favorable transport pathways for ions.

An Asymmetric Cross-Linked Ionic Copolymer Hybrid Solid Electrolyte with Super Stretchability for Lithium-Ion Batteries.

Composite solid electrolytes are recommended to be the most promissing strategy for solid-state batteries because they combine the advantages of inorganic ceramics and polymers. However, the huge interfacial resistance between the inorganic ceramic and polymer results in low ionic conductivity, which is still the major impediment that limits their applications. Herein, a novel highly elastic and weakly coordinated ionic copolymer hybrid electrolyte with asymmetric structure based on surface-modified Li Al Ge (PO ) by "in situ" polymerization is proposed to improve ionic conductivity and mechanical properties simultaneously.

Protocol on irradiation-dark photochemical deposition and characterization of metal nanoclusters on semiconductor support.

Controlling the size and uniform dispersion of noble metal nanoclusters on the metal oxide based semiconductor are difficult due to the natural tendency for metal atoms to agglomerate. Here, we present the protocol for an "irradiation-dark" photochemical deposition to obtain uniform metal nanoclusters on semiconductor support, and the protocol for measuring the size and size distribution of metal nanoclusters. For complete details on the use and execution of this protocol, please refer to Wu et al.

SO-Tolerant Catalytic Reduction of NO via Tailoring Electron Transfer between Surface Iron Sulfate and Subsurface Ceria.

Currently, SO-induced catalyst deactivation from the sulfation of active sites turns to be an intractable issue for selective catalytic reduction (SCR) of NO with NH at low temperatures. Herein, SO-tolerant NO reduction has been originally demonstrated via tailoring the electron transfer between surface iron sulfate and subsurface ceria. Engineered from the atomic layer deposition followed by the pre-sulfation method, the structure of surface iron sulfate and subsurface ceria was successfully constructed on CeO/TiO catalysts, which delivered improved SO resistance for NO reduction at 250 °C.

Shape-Controlled Photochemical Synthesis of Noble Metal Nanocrystals Based on Reduced Graphene Oxide.

The fabrication of supported noble metal nanocrystals (NCs) with well-controlled morphologies have been attracted considerable interests due to their merits in a wide variety of applications. Photodeposition is a facile and effective method to load metals over semiconductors in a simple slurry reactor under irradiation. By optimizing the photodeposition process, the size, chemical states, and the geometrical distribution of metal NCs have been successfully tuned.

Enhanced rate capability and high-voltage cycling stability of single-crystal nickel-rich cathode by surface anchoring dielectric BaTiO.

The single-crystal Ni-rich Li(NiCoMn)O cathode (NCM) demonstrates better cycle performance, enhanced tap density and improved mechanical structure stability, compared with polycrystalline NCM.However, limited Li transports, (003) plane slips and microcracks in large single particles hinder rate capability and cycle performance. To overcome these shortcomings,single-crystal NCM cathodes have been modified by nanosized tetragonal BaTiO.

Self-Defense Effects of Ti-Modified Attapulgite for Alkali-Resistant NO Catalytic Reduction.

Nowadays, the serious deactivation of deNO catalysts caused by alkali metal poisoning was still a huge bottleneck in the practical application of selective catalytic reduction of NO with NH. Herein, alkali-resistant NO catalytic reduction over metal oxide catalysts using Ti-modified attapulgite (ATP) as supports has been originally demonstrated. The self-defense effects of Ti-modified ATP for alkali-resistant NO catalytic reduction have been clarified.

High-Performance Microsized Si Anodes for Lithium-Ion Batteries: Insights into the Polymer Configuration Conversion Mechanism.

Microsized silicon particles are desirable Si anodes because of their low price and abundant sources. However, it is challenging to achieve stable electrochemical performances using a traditional microsized silicon anode due to the poor electrical conductivity, serious volume expansion, and unstable solid electrolyte interface. Herein, a composite microsized Si anode is designed and synthesized by constructing a unique polymer, poly(hexaazatrinaphthalene) (PHATN), at a Si/C surface (PCSi).

Photo-assisted sequential assembling of uniform metal nanoclusters on semiconductor support.

Dispersing metal nanoclusters on the oxide supports is attracting close attention in heterogeneous catalysis, but great challenges still lie in controlling the size and dispersion of nanoclusters due to the inevitable agglomeration. Here, we propose a sequential photochemical deposition strategy named "first store, and then release" to uniformly fabricate the size-controlling noble metal nanoclusters on semiconductor oxides. Using the typical semiconductor TiO, the photoexcited electrons can be first stored as reduced species (e.

Localized surface plasmon resonance induced assembly of bimetal nanochains.

Bimetal nanochains (NCs) are attracting increasing attention in the fields of catalysis and electrocatalysis due to the synergistic effects in electronic and optical properties, but the fabrication of bimetal NCs remains challenging. Here, we report a general strategy named "nucleation in the irradiation then growth in the dark" for the preparation of Au/M (second metal) NCs. In the irradiation stage, the localized surface plasmon resonance (LSPR) effect of Au NPs is excited to overcome the nucleation energy barrier for the deposition of second metals (Pt, Ag and Pd).