Construction of low-toxicity cadmium sulfide/nitrogen-doped muti-walled carbon nanotubes for peroxymonosulfate activation: The crucial role of electron transfer.

Cadmium sulfide is widely employed in environmental catalysis due to its excellent catalytic behaviors. However, the inherent toxicity and leaching risk of CdS-based catalyst presents significant challenges for practical applications. This study explored the incorporation of CdS nanowires on the nitrogen-doped multi-wall carbon tubes (N-MWCNTs) substrate to minimize the leaching rate and mitigate the bio-toxicity by regulating the electron transfer process.

CaAlBO: borate with a graphene-like layer featuring two types of topological six-membered rings induced by [AlO] units.

A novel borate CaAlBO, with two types of topological six-membered rings (6-MRs) in its graphene-like layer, was successfully fabricated by introducing [AlO] tetrahedra. The 6-MRs [BAlO] in CaAlBO can be identified as unique ones, and CaAlBO exhibits a new fundamental building block [BO] greatly enriching the structural diversity of B-O configurations.

LiNaCaBOFCl and LiNaBO: A Case of Cation-Induced Birefringence Enhancement via Dimensional Changes of Highly Polymerized [BO] Motifs.

Borates, due to their structural chemistry diversity and exceptional performance, are premier material systems for investigating UV optical crystals. The B-O anionic groups with high polymerization (B ≥ 6) are much less in the borate-based system, which is worthy of further research. Herein, cations with different radii and proportions are introduced to borate system, and two new highly polymerized borates, LiNaCaBOFCl (LNCBFC) and LiNaBO (LNBO) were designed and synthesized successfully.

Sulfate Derivatives with Heteroleptic Tetrahedra: New Deep-Ultraviolet Birefringent Materials in which Weak Interactions Modulate Functional Module Ordering.

Deep-ultraviolet (UV) birefringent materials are urgently needed to facilitate light polarization in deep-UV lithography. Maximizing anisotropy by regulating the alignment of functional modules is essential for improving the linear optical performance of birefringent materials. In this work, we proposed a strategy to design deep-UV birefringent materials that achieve functional module ordering via weak interactions.

A Machine-Learning-Assisted Crystalline Structure Prediction Framework To Accelerate Materials Discovery.

Modern crystal structure prediction methods based on structure generation algorithms and first-principles calculations play important roles in the design of new materials. However, the cost of these methods is very expensive because their success mostly relies on the efficient sampling of structures and the accurate evaluation of energies for those sampled structures. Herein, we develop a Machine-learning-Assisted CRYStalline Materials sAmpling sysTem (MAXMAT) aiming to accelerate the prediction of new crystal structures.

Structure-Prediction-Oriented Synthesis of Thiophosphates as Promising Infrared Nonlinear Optical Materials.

Oriented synthesis of functional materials is a focus of attention in material science. As one of the most important function materials, infrared nonlinear optical materials with large second harmonic generation effects and broad optical band gap are in urgent need. In this work, directed by the theoretical structure prediction, the first series of non-centrosymmetric (NCS) alkali-alkaline earth metal [PS]-based thiophosphates LiCaPS (Ama2), NaCaPS (P2), KCaPS (Pna2), RbCaPS (Pna2), CsCaPS (Pna2) were successfully synthesized.

Wide band gap selenide infrared nonlinear optical materials AMgGaSe with strong SHG responses and high laser-induced damage thresholds.

Infrared (IR) nonlinear optical (NLO) materials with strong NLO response, wide band gap and high laser-induced damage threshold (LIDT) are highly expected in current laser technologies. Herein, by introducing double alkaline-earth metal (AEM) atoms, three wide band gap selenide IR NLO materials AMgGaSe (A = Ca, Sr, Ba) with excellent linear and NLO optical properties have been rationally designed and fabricated. AMgGaSe (A = Ca, Sr, Ba) are composed of unique [ASe] triangular prisms, [MgSe] octahedra and [GaSe] tetrahedra.

Correlation analysis of feeding intolerance and defecation after primary anastomosis for neonatal intestinal atresia.

Purpose: To investigate the correlation between postoperative feeding intolerance and defecation, with a view to carrying out prognostic assessment and timely intervention for the recovery of postoperative gastrointestinal function.

Methods: The 114 neonates with congenital intestinal atresia who underwent primary anastomosis admitted to Shenzhen Children's Hospital from January 2014 to December 2022 were studied, and the patients' basic information, intraoperative conditions, postoperative feeding and defecation, and hospitalization time were retrospectively analyzed.

Results: The risk factors for feeding intolerance after primary anastomosis for intestinal atresia are the gestational days, the time of the first postoperative defecations, the number of defecations on the previous day and the average number of defecations before feeding.

NaMgPS and RbMgPSCl: two Mg-based thiophosphates with ultrawide bandgaps resulting from [MgS] and [MgSCl] octahedra.

Designing wide-bandgap chalcogenides is one of the most important ways of obtaining high-performance infrared (IR) functional materials. In this work, two Mg-based metal thiophosphates, namely NaMgPS (NMPS) and RbMgPSCl (RMPSC), were successfully obtained by introducing [MgS] and [MgSCl] octahedra into thiophosphates. In addition, their crystal structures were determined, a first for Mg-containing [PS]-based thiophosphates to the best of our knowledge.

From BPS to ABPS (A = Na, K): cations inducing dimension reduction and bandgap enlargement.

Regulating the crystal structure by cations is one of the most effective methods to adjust the performances of optical materials and enrich the structural chemistry of solid-state inorganic crystals. In this work, only boron-thiophosphate BPS (BPS) was used as the template. By introducing alkali metal ions, Na and K, the synthesis, structural revolution, and bandgap adjustment were studied.

Thermo-Hydrodynamic Effect of Gas Split Floating Ring Seal with Rayleigh Step Grooves.

The force equilibrium and moment equilibrium play a significant role on the sealing performance of gas split floating ring seals. A small deflection angle may generate seriously wear on sealing surface and cause seal failure. Therefore, the thermo-hydrodynamic lubrication analysis of gas split floating ring seal with Rayleigh grooves is investigated considering the deflection angle and frictional heat of surface contact, which is beneficial to grasp the hydrodynamic characteristics and rules under high-temperature and high-speed conditions.

LiCsAlBO: achieving enhanced optical anisotropy [AlO] tetrahedron introduction to rearrange the anionic framework.

Borate has become a hot topic because of its rich structural chemistry and excellent properties for functional materials fields. The rearrangement of π-conjugated B-O units is key to enhancing the optical anisotropy, but it remains a challenge. Herein, by introducing [AlO] tetrahedra, a new congruent melting aluminoborate LiCsAlBO with [BO] clusters was discovered.

Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long-neglected Nitrides and Popular Chalcogenides.

Traditional infrared (IR) nonlinear optical (NLO) materials such as AgGaS are crucial to key devices for solid-state lasers, however, low laser damage thresholds intrinsically hinder their practical application. Here, a robust strategy is proposed for unbiased high-throughput screening of more than 140 000 materials to explore novel IR NLO materials with high thermal conductivity and wide band gap which are crucial to intrinsic laser damage threshold. Via our strategy, 106 compounds with desired band gaps, NLO coefficients and thermal conductivity are screened out, including 8 nitrides, 68 chalcogenides, in which Sr SnS is synthesized to verify the reliability of our process.

LiPbBO: A Pyroborate with Large Birefringence Induced by the Synergistic Effect of Stereochemical Active Lone Pair Cations and π-Conjugated [BO] Groups.

Through the inclusion of two kinds of birefringence reactive groups, that is, Pb cations with stereochemically active lone pairs and π-conjugated [BO] groups, a new pyroborate LiPbBO used to be acquired by the usage of the high-temperature solution method. The three-dimensional structural framework of LiPbBO is made up of highly distorted [PbO] polyhedra and parallelly arranged π-conjugated [BO] groups via the connection of four- and five-coordinated Li cations. The birefringence of LiPbBO is 0.

ABOF (A = NH, K): new members of ABOF family with deep-UV cutoff edges and moderate birefringence.

The fluorooxoborate ABOF family (A = alkali metal) has attracted much attention because of its diverse structures and properties. Herein, two new members of this family, (NH)BOF and KBOF, have been synthesized which exhibit different two-dimensional [BOF] layered structures. Millimeter-sized crystals of (NH)BOF have been grown with NHF as the flux.

Advanced oxidation processes for water purification using percarbonate: Insights into oxidation mechanisms, challenges, and enhancing strategies.

Percarbonate (SPC) has drawn considerable attention due to its merits in the safety of handling and transport, stability, and price as well as environmental friendliness, which has been extensively applied in advanced oxidation processes (AOPs) for water decontamination. Nevertheless, comprehensive information on the application of SPC-AOPs for the treatment of organic compounds in aquatic media is scarce. Hence, the focus of this review is to shed light on the mechanisms of reactive oxygen species (ROS) evolution in typical SPC-AOPs (i.

Graphene shell-encapsulated copper-based nanoparticles (G@Cu-NPs) effectively activate peracetic acid for elimination of sulfamethazine in water under neutral condition.

In this study, a graphene shell-encapsulated copper-based nanoparticles (G@Cu-NPs) was prepared and employed for peracetic acid (PAA) activation. The characterization of G@Cu-NPs confirmed that the as-prepared material was composed of Cu and CuO inside and encapsulated by a graphene shell. Experimental results suggested that the synthesized G@Cu-NPs could activate PAA to generate free radicals for efficiently removing sulfamethazine (SMT) under neutral condition.

NaBOF(OH): A Hydroxyfluorooxoborate with One-Dimensional Chain Featuring Large Birefringence and Short Ultraviolet Cutoff Edge.

A new sodium hydroxyfluorooxoborate, NaBOF(OH) (NBOFH), was discovered and synthesized. NBOFH features the unprecedented [BOF(OH)] infinite chain constructed by the novel fundamental building block (FBB) of [BOF(OH)]. NBOFH has a large birefringence of 0.

From Phosphate Fluoride to Fluorophosphate: Design of Novel Ultraviolet/Deep-Ultraviolet Nonlinear Optical Materials for BePOF with Optical Property Enhancement.

Fluorine-containing compounds have stimulated the exploration of ultraviolet/deep-ultraviolet nonlinear optical (NLO) materials. Alkali/alkaline-earth metal phosphates are one of the important potential systems as NLO materials, while the common small birefringence limits the phase-matching (PM) ability in the ultraviolet/deep-ultraviolet region. Herein, by applying a "fluorination synergy-induced enhancement of optical property" strategy, novel structures of phosphate fluoride/fluorophosphate in BePOF with good thermodynamic/dynamic stability and promising NLO-related properties are discovered via performing crystal structure prediction combined with first-principles calculations.

Rearrangement of [BO] Dimers within [BO] Clusters Enables Enhanced Optical Anisotropy in LiCsAlBOF.

Borates with tunable structure and property currently provide a new rich source for solid-state chemistry and materials science. Realization of property improvement via simple structural regulation is a rising hot spot of borate-based research. Herein, a new aluminoborate fluoride, LiCsAlBOF, with [BO] clusters was discovered, and it was found to melt congruently.

Insights into the correlation between different adsorption/oxidation/catalytic performance and physiochemical characteristics of Fe-Mn oxide-based composites.

Fe-Mn oxide-based composites have been widely used in the solidification of heavy metals or the removal of organic pollutants, which can not only show excellent adsorption/oxidation performance, but also show catalytic activity for common oxidants. At present, the correlation between adsorption/oxidation/catalytic performance and physicochemical characteristics of these composites, and the underlying mechanisms are still unclear. Therefore, the main purpose of this review is to disclose the internal relationship between the physicochemical properties of Fe-Mn oxide-based composites and the pollutant removal performance.

Design of Infrared Nonlinear Optical Compounds with Diamond-like Structures and Balanced Optical Performance.

Infrared (IR) nonlinear optical (NLO) crystals are the major materials to widen the output range of solid-state lasers to mid-infrared regions, but they are still inadequate for application due to the difficulties in balancing the large band gaps and strong NLO response. The diamond-like structure is a potential structural template to explore IR NLO materials. Herein, a computational workflow is proposed for exploring compounds with diamond-like structures, a series of LiMgGaSe structures were predicted successfully through this workflow, and LiMgGaSe-I-III exhibited good optical performances in a large band gap (2.

Sulfur or nitrogen-doped rGO supported Fe-Mn bimetal - organic frameworks composite as an efficient heterogeneous catalyst for degradation of sulfamethazine via peroxydisulfate activation.

In this work, sulfur/nitrogen modified reduced graphene oxide (S/N-rGO) was employed as both electron shuttle and support to fabricate Fe-Mn bimetallic organic framework@S/N-rGO hybrids (BOF@S/N-rGO) via a facile two-step solvothermal route. Compared with the transition metal ions (Fe/Mn), the classical metal oxide catalyst (FeO and FeO) and nano zero-valent iron (nZVI), BOF@S/N-rGO catalyst can more effectively activate peroxydisulfate (PDS) with ultra-low concentration (0.05 mM) to degrade sulfamethazine (SMT).