Modulation effects of S vacancy and Mo edge on the adsorption and dissociation behaviors of toxic gas (HS, SO) molecules on the MoS monolayer.

This study focuses on the modulation effects of S vacancy and Mo edges on the adsorption and dissociation behaviors of toxic gases (H2S and SO2) on MoS2 by first-principles calculations. Both molecules are found to chemisorb at the S vacancy (SV) and pristine Mo edge and physisorb at the Mo edge with a 50% sulfur coverage (Mo-50 edge). Among them, SO2 has larger adsorption energy than H2S on both S vacancy and pristine Mo edge, which is related to a more electronegative O than S atom and electronically rich for the pristine Mo edge.

Electrochemical ammonia synthesis from nitrite assisted by generated hydrogen atoms on a nickel phosphide catalyst.

Investigating green and effective means for ammonia synthesis is an important but challenging task. Electrochemical ammonia synthesis (EAS) from an indirect route (N2 → NOx → NH3) provides a feasible alternative strategy. The key step in this route is the reduction of NOx to NH3 instead of N2, which requires the investigation of efficient catalysts with high selectivity of NH3.

Soluble imidazolium-functionalized coordination cages for efficient homogeneous catalysis of CO cycloaddition reactions.

A new strategy to prepare soluble homogeneous catalysts is developed by introducing imidazolium into cationic calix[4]arene-based metal-organic cages (MOCs). The soluble MOCs show high activity and recyclability in the cycloaddition reaction of CO2 without the addition of any co-catalysts. This method provides new inspiration to design highly efficient catalysts by combining the advantages of homogeneous and heterogeneous catalysis.

Synthesis of low dimensional hierarchical transition metal oxides a direct deep eutectic solvent calcining method for enhanced oxygen evolution catalysis.

Transition metal oxides (TMOs) are regarded as important materials due to their wide applications in catalysis, sensors, energy storage and conversion devices owing to their advantages of facile synthesis, low cost, and high activity. Here we develop a direct deep eutectic solvent (DES) calcining method to prepare low-dimensional and highly active TMOs for the electrochemical oxygen evolution reaction (OER). Glucose monohydrate and urea can form a glucose-urea DES, which was calcined under a N2 atmosphere to produce 2D N,O-doped graphene.

Enhanced ionic photocurrent generation through a homogeneous graphene derivative composite membrane.

We report an enhanced light-harvesting two-dimensional nanofluidic system based on a homogeneous graphene derivative nanocomposite membrane, and demonstrate an enhanced proton flow upon asymmetric light illumination. The maximum photocurrent is achieved by appropriately sandwiching graphene oxide quantum dots for adjusting the interlayer spacing of the membrane and reinforcing the membrane potential.

MOF-derived hierarchical 3D bi-doped CoP nanoflower eletrocatalyst for hydrogen evolution reaction in both acidic and alkaline media.

A 3D hierarchical Bi-doped CoP nanoflower electrocatalyst has been developed based on a MOF self-sacrifice strategy. 3% Bi/CoP delivers a current density of 10 mA cm-2 at low overpotentials of 122 mV in alkaline electrolyte and 150 mV in acidic electrolyte, respectively. DFT calculations demonstrate that Bi doping can synergistically optimize the binding free energy of H* on the CoP (202) facet and ultimately improve the HER performance.

Design of γ-AlOOH, γ-MnOOH, and α-MnO nanorods as advanced antibacterial active agents.

In the current study, γ-AlOOH, γ-MnOOH, and α-Mn2O3 nanorods (NRs) were easily synthesized and applied as advanced antibacterial materials. γ-AlOOH NRs with 20 nm width, [100] crystal plane, and 200 nm length were fabricated through a surfactant-directed solvothermal method. γ-MnOOH NRs with 20 nm width, [101] crystal direction and 500 nm length were fabricated through a hydrothermal method.

Synthesis of a germanosilicate zeolite HPM-12 using a short imidazolium-based dication: structure-direction by charge-to-charge distance matching.

A short imidazolium based dication, with only three methylene units in the spacer linker, selectively directs the crystallization of zeolite HPM-12 (*UOE) as long as there is enough germanium present in the synthesis gel. The integrity of the dication is proved by dissolution of the zeolite and H and C NMR spectroscopy, where significant effects of organic dication concentration and the presence and concentration of HF need to be taken into account. For the as-made HPM-12 zeolite, a large shift of 9 ppm of one resonance in the C MAS NMR spectrum is due to the particular conformation of the dication imposed by confinement in the zeolite framework, as found by DFT calculations.

The chiral amine triggered self-assembly of achiral emissive molecules into circularly polarized luminescent supramolecular assemblies.

Enantiomeric diaminocyclohexane was found to trigger the self-assembly of achiral monomers into chiral supramolecular assemblies with strong circularly polarized luminescence.

Hierarchically structured microchip for point-of-care immunoassays with dynamic detection ranges.

Point-of-care (POC) medical assays provide critical information to guide clinical therapy for a broad range of medical scenarios, such as resource-poor settings and specialty departments in hospitals. Even though many types of POC assays can be done in automated devices, these POC assays typically cannot well accommodate the multiplexed detection of biomarkers where a large dynamic range is needed. Here, we report a POC assay, which is both automated and suitable for detecting multiple biomarkers with dynamic detection ranges.

A facile and processable integration strategy towards Schiff-base polymer-derived carbonaceous materials with high lithium storage performance.

Herein, a novel in situ concentrated-solution-induced polymerization strategy is developed towards the integration of Schiff-base networks into graphene foam with processable and moldable characteristics. This bottom-up design process endows the resultant composites with a high nitrogen content (9.6 at%) and abundant porosity and accordingly demonstrates high lithium storage properties.

Light-triggered self-assembly of a cyanostilbene-conjugated glutamide from nanobelts to nanotoroids and inversion of circularly polarized luminescence.

Light irradiation was found to trigger the self-assembly of a cyanostilbene-conjugated dialkyl glutamide from nanobelts to nanotoroids, which emitted inverse circularly polarized luminescence.

Increasing the selectivity to ethylene in the MTO reaction by enhancing diffusion limitation in the shell layer of SAPO-34 catalyst.

The zinc cation accommodation in the cavities of the shell layer and the facilitated aromatic formation over the zinc cation modified SAPO-34 with a core-shell like structure introduce extra diffusion limitation for bulky hydrocarbons, which increases the selectivity to ethylene and the ethylene to propylene ratio at the initial stage of the MTO reaction.

Nanoparticle-triggered in situ catalytic chemical reactions for tumour-specific therapy.

Tumour chemotherapy employs highly cytotoxic chemodrugs, which kill both cancer and normal cells by cellular apoptosis or necrosis non-selectively. Catalysing/triggering the specific chemical reactions only inside tumour tissues can generate abundant and special chemicals and products locally to initiate a series of unique biological and pathologic effects, which may enable tumour-specific theranostic effects to combat cancer without bringing about significant side effects on normal tissues. Nevertheless, chemical reaction-initiated selective tumour therapy strongly depends on the advances in chemistry, materials science, nanotechnology and biomedicine.

Discrete 1 : 1 complexes and higher order assemblies formed from aminobenzene sulphonate anions and a tetraimidazolium "molecular box".

Use of isomeric aminobenzene sulphonate anions in conjunction with a tetraimidazolium "molecular box" leads to self-assembled embedded structures. Simple 1 : 1 complexes are formed at low concentrations in DMSO when the host : guest ratio is 1.0.

A versatile platform for surface modification of microfluidic droplets.

To advance emulsion droplet technology, we synthesize functional derivatives of Pluronic F127 that can simultaneously act as surfactants and as reactive sites for droplet surface decoration. The amine-, carboxyl-, N-hydroxysuccinimide ester-, maleimide- and biotin-terminated Pluronic F127 allows ligand immobilization on single-emulsion or double-emulsion droplets via electrostatic adsorption, covalent conjugation or site-specific avidin-biotin interaction.

How far away are iron carbide clusters from the bulk?

Combining the basin hopping structure searching algorithm and density functional theory, the iron carbide clusters, FeC (x ≤ 8 and y ≤ 8), and clusters with various stoichiometries (FeC, FeC, FeC, FeC and FeC (n = 1-7), FeC, and FeC (n = 1-5)) are predicted. The stable structures of iron rich carbide clusters are composed of C-C dimers or single C atoms on the surface of the clusters, which are remarkably different from their corresponding bulk structures, where the carbon atoms are atomically distributed in the iron matrix. The most stable carbon rich clusters are highly diverse in topology (bowl, basket, plane, shoe, necklace, etc.

Direct synthesis of ethanol via CO hydrogenation using supported gold catalysts.

An efficient titania supported Au nanocluster (NC) has been prepared for the direct synthesis of useful EtOH from CO and H. The unique creation of an excellent synergistic effect between Au NCs and the underlying TiO support, especially the anatase crystal phase with abundant oxygen vacancies, can achieve the high performance for EtOH synthesis under moderate and practical conditions.

Turning off the majority-rules effect in two-dimensional hierarchical chiral assembly by introducing a chiral mismatch.

Understanding the mechanism in chiral transmission from a single molecule to a supramolecular level is fundamentally important to decipher the nonlinear amplification effect in the two-dimensional (2D) chiral assembly process. In this contribution, we report on the dramatically different nonlinear amplification effect in the chiral co-adsorber induced homochiral assemblies constructed by a series of homologous achiral building blocks on the graphite surface under control of the majority-rules principle. Homologous hexagonal networks are formed for 5-(benzyloxy)-isophthalic acid (BIC) derivatives with different alkyl lengths.

A Quick-responsive DNA Nanotechnology Device for Bio-molecular Homeostasis Regulation.

Physiological processes such as metabolism, cell apoptosis and immune responses, must be strictly regulated to maintain their homeostasis and achieve their normal physiological functions. The speed with which bio-molecular homeostatic regulation occurs directly determines the ability of an organism to adapt to conditional changes. To produce a quick-responsive regulatory system that can be easily utilized for various types of homeostasis, a device called nano-fingers that facilitates the regulation of physiological processes was constructed using DNA origami nanotechnology.

Ruthenium-tris(bipyridine) complexes with multiple redox-active amine substituents: tuning of spin density distribution and deep-red to NIR electrochromism and electrofluorochromism.

In response to the application of low electrochemical potentials, ruthenium-tris(bipyridine) complexes decorated with multiple electron-rich and redox-active amine substituents show reversible absorption and emission spectral changes in the deep-red to NIR region. The number of amine substituents strongly affects the electrochemical and spectroscopic properties and the spin density distributions of the complex in the one-electron-oxidized state.

K2Sn2ZnSe6, Na2Ge2ZnSe6, and Na2In2GeSe6: a new series of quaternary selenides with intriguing structural diversity and nonlinear optical properties.

Three new compounds (i.e., K2Sn2ZnSe6, Na2Ge2ZnSe6, and Na2In2GeSe6) with intriguing structural diversity and nonlinear optical properties were discovered for the first time.

Solvothermal synthesis of wire-like SnxSb2Te3+x with an enhanced thermoelectric performance.

Nanostructured tellurides have attracted increasing attention in thermoelectric applications for waste heat recovery and cooling devices. Here, we report on the synthesis of wire-like SnxSb2Te3+x (x = 0, 0.02 and 0.