Fabrication of Nickel Single Atoms with Ionic Liquids by Only One-Step Pyrolysis for CO Electroreduction.

Single-atom catalysts (SACs) are appealing for carbon dioxide (CO) electroreduction with the utmost advantages; however, their preparation is still challenging because of the complicated procedure. Here, a novel Ni-based single-atom catalyst (Ni-BB-BD) is constructed from raw materials, [BMIM]BF, [BMIM]DCN, and NiCl·6HO, directly without any precursor by only one-step pyrolysis. Ni-BB-BD achieves a maximum carbon monoxide Faradaic efficiency (FE) of 96.

Design of Mg-Ni binary single-atom catalysts for conversion of carbon dioxide to syngas with a wide tunable ratio: Each species doing its own job or working together to win?

Electrochemical carbon dioxide reduction reaction (eCORR) to generate syngas is an appealing strategy for CO net reduction. However, it suffers from the inferior faradaic efficiency (FE), selectivity, and difficult modulation of hydrogen/carbon monoxide (H/CO) ratio. To address these issues, a series of magnesium-nickel (Mg-Ni) dual atomic catalysts with different Ni contents are fabricated on the nitrogen-doped carbon matrix (MgNi-NC DACs) by one-step pyrolysis.

Morphology controlled synthesis of Fe-doped upconversion nanomaterials.

This work details the synthesis of paramagnetic upconversion nanoparticles doped with Fe in various morphologies the thermal decomposition method, followed by comprehensive characterization of their structures, optical properties and magnetism using diverse analytical techniques. Our findings demonstrate that by precisely modulating the ratio of oleic acid to octadecene in the solvent, one can successfully obtain hexagonal nanodiscs with a consistent and well-defined morphology. Further adjustments in the oleic acid to octadecene ratio, coupled with fine-tuning of the Na/F ratio, led to the production of small-sized nanorods with uniform morphology.

In Situ N, O Co-Doped Nanoporous Carbon Derived from Mixed Egg and Rice Waste as Green Supercapacitor.

The conversion of nitrogen-oxygen-rich biomass wastes into heteroatomic co-doped nanostructured carbons used as energy storage materials has received widespread attention. In this study, an in situ nitrogen-oxygen co-doped porous carbon was prepared for supercapacitor applications via a two-step method of pre-carbonization and pyrolytic activation using mixed egg yolk/white and rice waste. The optimal sample (YPAC-1) was found to have a 3D honeycomb structure composed of abundant micropores and mesopores with a high specific surface area of 1572.

In Situ N, O-Dually Doped Nanoporous Biochar Derived from Waste Eutrophic for High-Performance Supercapacitors.

Sustainable and high-performance energy storage materials are crucial to address global energy and environmental challenges. In this study, was used as the carbon and nitrogen source, and -based nanoporous biochar (SNPB) was synthesized through chemical activation using KOH as the activating agent in N atmosphere. SNPB-800-4 was characterized by N adsorption-desorption and XPS, showing a high specific surface area (2923.

N/O Co-doped hierarchical nanoporous biochar derived from waste polypropylene nonwoven for high-performance supercapacitors.

How to efficiently treat municipal solid waste (MSW) has become one of the critical solutions in response to the call for "carbon neutrality". Here, the waste polypropylene nonwoven fabric of waste diapers was converted into hierarchical nanoporous biochar (HPBC) through pre-carbonization and activation processes as an ideal precursor for supercapacitors (SCs) with excellent performance. The prepared HPBC-750-4 with an ultrahigh specific surface area (3838.

N, O co-doped porous carbon derived from antibiotic fermentation residues as electrode material for high-performance supercapacitors.

With the widespread use of antibiotics, the safe utilization of waste antibiotic fermentation residues has become an urgent issue to be resolved. In this study, N, O co-doped porous carbon was prepared using fresh oxytetracycline fermentation residue under the mild activation of the green activator KCO. The optimal sample exhibited a 3D grid carbon skeleton structure, excellent specific surface area ( = 948 m g), and high nitrogen and oxygen content (N = 3.

Suppression of Cation Intermixing Highly Boosts the Performance of Core-Shell Lanthanide Upconversion Nanoparticles.

Lanthanide upconversion nanoparticles (UCNPs) have been extensively explored as biomarkers, energy transducers, and information carriers in wide-ranging applications in areas from healthcare and energy to information technology. In promoting the brightness and enriching the functionalities of UCNPs, core-shell structural engineering has been well-established as an important approach. Despite its importance, a strong limiting issue has been identified, namely, cation intermixing in the interfacial region of the synthesized core-shell nanoparticles.

Boosting the Efficiency of Dye-Sensitized Solar Cells by a Multifunctional Composite Photoanode to 14.13 .

We report a new strategy to fabricate a multifunctional composite photoanode containing TiO hollow spheres (TiO -HSs), Au nanoparticles (AuNPs) and novel NaYF  : Yb,Er@NaLuF  : Eu@SiO upconversion nanoparticles (UCNPs). The AuNPs are grown on the photoanode film including TiO -HSs and UCNPs by a simple in situ plasmonic treatment. As a result, an impressive power conversion efficiency of 14.

In Situ Synergistic Catalysis Hydrothermal Liquefaction of Spirulina by CuO-CeO and Ni-Co to Improve Bio-oil Production.

Hydrothermal liquefaction (HTL) is one of the most promising technologies for biofuel production. The preparation and application of catalysts for HTL have been the research focus in recent years. In this study, a new synergistic catalytic process strategy is proposed.

Liquid Nitrogen Sources Assisting Gram-Scale Production of Single-Atom Catalysts for Electrochemical Carbon Dioxide Reduction.

Developing metal-nitrogen-carbon (M-N-C)-based single-atom electrocatalysts for carbon dioxide reduction reaction (CO RR) have captured widespread interest because of their outstanding activity and selectivity. Yet, the loss of nitrogen sources during the synthetic process hinders their further development. Herein, an effective strategy using 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF ]) as a liquid nitrogen source to construct a nickel single-atom electrocatalyst (Ni-SA) with well-defined Ni-N sites on a carbon support (denoted as Ni-SA-BB/C) is reported.

Hydroxyl-Imidazolium Ionic Liquid-Functionalized MIL-101(Cr): A Bifunctional and Highly Efficient Catalyst for the Conversion of CO to Styrene Carbonate.

Considerable attention has been focused on the development of catalysts for the coupling reaction of carbon dioxide (CO) and epoxides due to the distinct advantages and importance of this reaction. To develop high-performance and easy-to-recycle catalyst is still a hot topic, especially for candidates with excellent activity under moderate conditions. A new heterogeneous catalyst, MIL-101-ImEtOH, is reported by post-synthesis modification, in which 2-(1-imidazol-1-yl) ethanol (Im-EtOH) is immobilized on MIL-101(Cr).

Enhanced biocrude production from hydrothermal conversion of municipal sewage sludge co-liquefaction with various model feedstocks.

Hydrothermal co-liquefaction has the potential to improve biocrude yield. To investigate the influence of various types of biomass on co-liquefaction with municipal sewage sludge (MSS), experiments on MSS with three kinds of model feedstocks (soy oil, soy protein, and starch) were carried out. Reaction temperatures of 300, 320, and 340 °C proved to be the appropriate reaction temperatures for the highest biocrude yield for soy oil, soy protein, and starch, respectively.

In Situ Anchoring Anion-Rich and Multi-Cavity NiS Nanoparticles on NCNTs for Advanced Magnesium-Ion Batteries.

Magnesium (Mg)-ion batteries with low cost and good safety characteristics has attracted a great deal of attention recently. However, the high polarity and the slow diffusion of Mg in the cathode material limit the development of practical Mg cathode materials. In this paper, an anion-rich electrode material, NiS , and its composite with Ni-based carbon nanotubes (NiS /NCNTs) are explored as the cathode materials for Mg-ion batteries.

Odd-Number Cyclo[]Carbons Sustaining Alternating Aromaticity.

Cyclo[]carbons ( = 5, 7, 9, ...

Insight into the Active Sites of N,P-Codoped Carbon Materials for Electrocatalytic CO Reduction.

Doping heteroatoms in carbon materials is a promising method to prepare the robust electrocatalysts for the carbon dioxide reduction reaction (CORR), which is beneficial for sustainable energy storage and environmental remediation. However, the obscure recognition of active sites is the obstacle for further development of high-efficiency electrocatalysts, especially for the N,P-codoped carbon materials. Herein, a series of N,P-codoped carbon materials (CNP) is prepared with different N and P contents to explore the relationship between the N/P configuration and the CORR activity.

Study of the Allocation of Regional Flood Drainage Rights in Watershed Based on Entropy Weight TOPSIS Model: A Case Study of the Jiangsu Section of the Huaihe River, China.

During the flood season, various regions in a watershed often have flood drainage conflicts, when the regions compete for flood drainage rights (FDR). In order to solve this problem, it is very necessary to study the allocation of FDR among various regions in the watershed. Firstly, this paper takes fairness, efficiency and sustainable development as the allocation principles, and comprehensively considers the differences of natural factors, social development factors, economic development factors and ecological environment factors in various regions.

Carbazole-substituted NP-based derivative as hole transporting material for highly efficient perovskite solar cells.

Three new organic hole transport materials (HTMs), 2, 3 and 4, are designed with NP-core along with bis(4-methoxyphenyl)amine, p-methoxytriphenylamine, and 9-p-tolyl-9H-carbazole as side group on the basis of reported HTM NP2 (1), respectively. For isolated molecules, frontier molecular orbitals, absorption and emission spectra, and hole mobility are evaluated by density functional theory (DFT) and molecular dynamics simulations. In addition, the following properties, hydrophobility, solubility, and glass transition temperatures (T), related with the overall performance of devices are also calculated.

An effective strategy for simply varying relative position of two carbazole groups in the thermally activated delayed fluorescence emitters to achieve deep-blue emission.

The development of efficient deep-blue thermally activated delayed fluorescence (TADF) materials is especially important for organic light-emitting devices as displays and lighting sources. However, finding suitable deep-blue TADF emitters is still challenging. Based on an experimentally reported blue-light TADF emitter DCZ-TTR, two new molecules (DCZ1-TTR and DCZ2-TTR) have been designed to investigate the impact of the change of relative position in two carbazole groups on their TADF properties.

Theoretical Design of Near-Infrared Al Fluorescent Probes Based on Salicylaldehyde Acylhydrazone Schiff Base Derivatives.

The aim of this paper is to design near-infrared (NIR) Al fluorescent probes based on a Schiff base to extend their applications in biological systems. By combining benzo[]quinoline unit and salicylaldehyde acylhydrazone, we designed two new Schiff base derivatives. According to theoretical simulations on previous experimental Al probes, we obtained the appropriate theoretical approaches to describe the properties of these fluorescent probes.

Rational design of D-π-A organic dyes to prevent "trade off" effect in dye-sensitized solar cells.

It is an easy task to simulate the spectrum properties for the organic dyes applied in dye-sensitized solar cells (DSSCs) if the suitable method is chosen. However, it is still difficult to quantitatively determine the overall performance for them. In this work, the short-circuit photocurrent density (J) and open circuit photovoltage (V) are quantitatively calculated by combination of the density functional theory and first principle for DSSCs based on four different organic dyes, 2-((4'-((4-(bis(4-methoxyphenyl)amino)phenyl)diazenyl)biphenyl-4-yl)methylene)but-3-ynoic acid (1), 2-((5-(4-((4-(bis(4-methoxyphenyl)amino)phenyl)diazenyl)phenyl)thiophen-2-yl)methylene)but-3-ynoic acid (2), 3-(7-(4-((4-(bis(4-methoxyphenyl)amino)phenyl)diazenyl)-4H-cyclopenta[2,1-b:3,4-b']-dithiophene)-2-cyanoacrylic acid (3), and 3-(7-(4-((4-(bis(4-methoxyphenyl)amino)phenyl)diazenyl)phenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-cyanoacrylic acid (4), in which the triarylamine is donor and the cyanoacrylic acid is acceptor along with variable π group.

Strategy for tuning the up-conversion intersystem crossing rates in a series of organic light-emitting diodes emitters relevant for thermally activated delayed fluorescence.

Accurate prediction on the up-conversion intersystem crossing rate (k) is a critical issue for the molecular design of an efficient thermally activated delayed fluorescence (TADF) emitter, and the k rate is considered to be mainly determined by the spin-orbit coupling matrix element (SOCME) and the singlet-triplet energy difference (∆E). In the present contribution, we strategically designed a series of organic molecules, bearing an isoindole-dione core as the electron acceptor (A) unit and dinitrocarbazolyl, carbazolyl, diphenylcarbazolyl, dicarbazolyl and tercarbazolyl groups as the electron donor (D) units, respectively. Their SOCME and ∆E values between the S and T states were calculated by the DFT and TD-DFT methodes, and the k rates were estimated by using the semiclassical Marcus theory.

Atomistic insight into the inhibition mechanisms of suppressors of cytokine signaling on Janus kinase.

Suppressors of cytokine signaling (SOCS) act as negative feedback regulators of the Janus kinase/signal transducer (JAK-STAT) signaling pathway by inhibiting the activity of JAK kinase. The kinase inhibitory region (KIR) of SOCS1 targets the substrate binding groove of JAK with high specificity, as demonstrated by significantly higher IC50 following the mutation of any of residue. To gain a greater understanding of the mechanisms of the inhibition of SOCS1 for JAK1, the binding mode, binding free energy decomposition, and desorption mechanism of JAK-SOCS1 complexes as well as a number of mutant systems were identified by extensive molecular dynamics (MD) simulations and the constant pulling velocity (PCV) method.

[Effect of Cu-Ce/-AlO catalyst on bio-oil production by hydrothermal deoxygenation of stearic acid].

In order to improve the hydrothermal deoxygenation of organic acids as well as to reduce the cost, we prepared a Cu-Ce/-AlO catalyst to study the hydrothermal deoxygenation of stearic acid in the absence of H. The Brunauer-Emmett-Teller surface area and X-ray diffraction pattern suggest that both CuO and CeO exist in the Cu-Ce/-AlO catalyst. The crystals of Cu-Ce/-AlO were more stable compared with those of the Cu/-AlO catalyst after 12 h of hydrothermal liquefaction at 300℃, thereby indicating a better thermal stability of the former.

Theoretical investigation of the vibronic phosphorescence spectra and quantum yields for iridium(III) complexes with 2-(2,5,2',3',4',5',6'-heptafluoro-biphenyl-4-yl)-pyridine as the primary ligand.

Cyclometalated Ir(III) complexes are widely used as phosphorescent materials in organic light-emitting diodes. In this work, the vibrationally resolved phosphorescence spectra of an experimental reported and four novel designed Ir(III) complexes with 2-(2,5,2',3',4',5',6'-heptafluoro-biphenyl-4-yl)-pyridine (HFYP) as primary ligand are investigated by theoretical calculations. The ancillary ligands are 3-(pentafluorophenyl)-pyridin-2-yl-1,2,4-triazolate (exp3), 3-(trifluoromethyl)-pyridin-2-yl-1,2,4-triazolate (5), 5-methylsulfonyl-2-oxyphenyl-2-oxazole (6), 5-trifluoromethyl-2-oxyphenyl-2-oxazole (7), 2-(3-(trifluoromethyl)-1H-1,2-diazol-5-yl)pyridine (8), respectively.