Expanding the frontiers of electrocatalysis: advanced theoretical methods for water splitting.

Electrochemical water splitting, which encompasses the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER), offers a promising route for sustainable hydrogen production. The development of efficient and cost-effective electrocatalysts is crucial for advancing this technology, especially given the reliance on expensive transition metals, such as Pt and Ir, in traditional catalysts. This review highlights recent advances in the design and optimization of electrocatalysts, focusing on density functional theory (DFT) as a key tool for understanding and improving catalytic performance in the HER and OER.

A data driven machine learning approach for predicting and optimizing sulfur compound adsorption on metal organic frameworks.

This study employed some machine learning (ML) techniques with Python programming to forecast the adsorption capacity of MOF adsorbents for thiophenic compounds namely benzothiophene (BT), dibenzothiophene (DBT), and 4,6-dimethyl dibenzothiophene (4,6-DMDBT). Five ML models were developed with the help of a dataset containing 676 rows to correlate the adsorbent features, adsorption conditions, and adsorbate characteristics to the MOF sample's sulfur adsorption capability. Among the ML approaches, MLP model achieved the best performance with a low mean squared error (MSE) of 0.

Life cycle comparison of industrial-scale lithium-ion battery recycling and mining supply chains.

Recycling lithium-ion batteries (LIBs) can supplement critical materials and improve the environmental sustainability of LIB supply chains. In this work, environmental impacts (greenhouse gas emissions, water consumption, energy consumption) of industrial-scale production of battery-grade cathode materials from end-of-life LIBs are compared to those of conventional mining supply chains. Converting mixed-stream LIBs into battery-grade materials reduces environmental impacts by at least 58%.

Advancing neutron imaging techniques to highest resolution with fluorescent nuclear track detectors.

Neutron imaging is a nondestructive and noninvasive inspection technique with a wide range of potential applications. However, the fundamentals of this technique still need to be improved, one of which involves achieving micrometer scale or even better resolution, which is a challenging task. Recently, a high-resolution neutron imaging device based on fine-grained nuclear emulsions was developed.

Silver single atoms and nanoparticles on floatable monolithic photocatalysts for synergistic solar water disinfection.

Photocatalytic water disinfection technology is highly promising in off-grid areas due to abundant year-round solar irradiance. However, the practical use of powdered photocatalysts is impeded by limited recovery and inefficient inactivation of stress-resistant bacteria in oligotrophic surface water. Here we prepare a floatable monolithic photocatalyst with ZIF-8-NH loaded Ag single atoms and nanoparticles (Ag/ZIF).

Mechanical force-induced interlayer sliding in interfacial ferroelectrics.

Moiré superlattices in two-dimensional stacks have attracted worldwide interest due to their unique electronic properties. A typical example is the moiré ferroelectricity, where adjacent moirés exhibit opposite spontaneous polarization that can be switched through interlayer sliding. However, in contrast to ideal regular ferroelectric moiré domains (equilateral triangles) built in most theoretical models, the unavoidable irregular moiré supercells (non-equilateral triangles) induced by external strain fields during the transfer process have been given less attention.

Carbon-carbon triple bond cleavage and reconstitution to achieve aryl amidation using nitrous acid esters.

C-C bond cleavage and recombination provide an efficient strategy for the modification and reconstruction of molecule structures. Herein, we present a method for achieving amidation of aryl C(sp)-H bond through the cleavage and recombination of C-C triple bond with the involvement of nitrous acid esters. This method marks the instance of precise and controlled stepwise cleavage of C-C triple bond, offering a fresh perspective for the cleavage of such bonds.

Electrosynthesis of ethylene glycol from biomass glycerol.

Ethylene glycol, a widely used chemical, has a large global capacity exceeding 40 million tons per year. Nevertheless, its production is heavily reliant on fossil fuels, resulting in substantial CO emissions. Herein, we report an approach for electrochemically producing ethylene glycol from biomass glycerol.

Suppressing Jahn-Teller distortion of MnO via B-Ni dual single-atoms integration for methane catalytic combustion.

Precisely managing electron transfer pathways throughout the catalytic reaction is paramount for bolstering both the efficacy and endurance of catalysts, offering a pivotal solution to addressing concerns surrounding host structure destabilization and cycling life degradation. This paper describes the integration of B-Ni dual single-atoms within MnO channels to serve as an electronic reservoir to direct the electron transfer route during methane catalytic combustion. Comprehensive analysis discovers that B atoms weaken the interaction between O and Mn atoms by forming bonds with lattice oxygen atoms.

Triplet-ground-state nonalternant nanographene with high stability and long spin lifetimes.

High-spin carbon-based polyradicals exhibit significant potential for applications in quantum information storage and sensing; however, their practical application is hampered by limited structural diversity and chemical instability. Here, we report a straightforward synthetic and isolation method for synthesizing a nonalternant nanographene (1) with a triplet ground state. Moving beyond the classic m-xylylene scaffold for high-spin organic molecules, seven-five-seven (7-5-7)-membered rings are introduced to create stable high-spin diradicals with half-lives (t) as long as 101 days.

Branched endosomal disruptor (BEND) lipids mediate delivery of mRNA and CRISPR-Cas9 ribonucleoprotein complex for hepatic gene editing and T cell engineering.

Lipid nanoparticles (LNPs) are the preeminent non-viral drug delivery vehicle for mRNA-based therapies. Immense effort has been placed on optimizing the ionizable lipid (IL) structure, which contains an amine core conjugated to lipid tails, as small molecular adjustments can result in substantial changes in the overall efficacy of the resulting LNPs. However, despite some advancements, a major barrier for LNP delivery is endosomal escape.

Chemical catalyst manipulating cancer epigenome and transcription.

The number and variety of identified histone post-translational modifications (PTMs) are continually increasing. However, the specific consequences of each histone PTM remain largely unclear, primarily due to the lack of methods for selectively and rapidly introducing a desired histone PTM in living cells without genetic engineering. Here, we report the development of a cell-permeable histone acetylation catalyst, BAHA-LANA-PEG-CPP44, which selectively enters leukemia cells, binds to chromatin, and acetylates H2BK120 of endogenous histones in a short reaction time.

Nickel-Catalyzed Cyclization/Carbonylation Reaction of -Allylbromoacetamides with Arylboronic Acids toward 2-Pyrrolidinones.

A straightforward and efficient nickel-catalyzed cyclization/carbonylation transformation of -allylbromoacetamides toward the synthesis of 2-pyrrolidinone derivatives has been developed with arylboronic acids as the reaction partner. This transformation proceeds through a sequential single-electron-transfer pathway via 5-- cyclization and carbonyl insertion steps, furnishing a variety of 2-pyrrolidinone derivatives in good yields. Various useful functional groups were well tolerated.

In silico and in vitro assessments of the mutagenicity of the azilsartan photoproduct.

Photodegradation of azilsartan yields a phenanthridine derivative (APP). We suspected that APP could be a DNA-reactive substance, since many phenanthridine derivatives are mutagenic. In silico quantitative structure-activity relationship analysis indicated potential mutagenicity of APP, due to DNA reactivity at the 6-aminophenanthridine moiety.

Arsenic mobility and microbial community composition in the sediments of coastal wetlands driven by tidal action.

Arsenic (As) pollution in coastal wetlands has been receiving growing attention. However, the exact mechanism of As mobility driven by tidal action is still not completely understood. The results reveal that lower total As concentrations in solution were observed in the flood-ebb treatment (FE), with the highest concentration being 7.

High through-put groundwater arsenic speciation analysis using an automated flow analyzer.

The occurrence of geogenic arsenic (As) in groundwater is a global public health concern. However, there remain large gaps in groundwater As data, making it difficult to identify non-compliant domestic wells, partly due to lack of low-cost methods capable of rapid As analysis. Therefore, the development of high through-put and reliable on-site determination methods for inorganic As is essential.

Redox transformation and partitioning of arsenic during the hydrothermal aging of FeS-As coprecipitates under anoxic condition.

In sulfidic anoxic environments, iron sulfides are widespread solid phases that play an important role in the arsenic (As) biogeochemical cycle. This work investigated the transformation process of FeS-As coprecipitates, the concurrent behavior, and the speciation of associated As under anoxic conditions. The results showed that FeS-As coprecipitates could convert to greigite and pyrite.

Contamination and ecological risk of heavy metals in sediments of urban rivers in a typical economic development zone, southern China.

Urban rivers are one of the main water sources for local residents. However, the rapid industrialization and urbanization caused serious heavy metals pollution in urban rivers, which posed harmful impact on human health and ecosystem. In this study, 134 sediment samples were collected from urban rivers in a typical Economic and Technological Development Zone (ETDZ) to evaluate the contamination status, ecological risk, biotoxicity, and potential source of 8 heavy metals including arsenic (As), cadmium (Cd), chromium (Cr), copper (Cu), mercury (Hg), nickel (Ni), plumbum (Pb), and zinc (Zn).

Synergistic hydrogen production and organic pollutant removal via dual-functional photocatalytic systems.

Photocatalytic water splitting is a promising way to produce H, a green and clean energy source. However, efficient H production typically relies on the addition of electron donors, such as alcohols and acids, which are neither environmentally friendly nor cost-effective. Recently, we have witnessed a surge of studies in coupling photocatalytic H evolution with organic pollutant oxidation, which significantly promotes charge separation and improves the overall photocatalytic efficiency.

Rapid screening of inorganic arsenic in groundwater on-site by a portable three-channel colorimeter.

Rapid screening of inorganic arsenic (iAs) in groundwater used for drinking by hundreds of millions of mostly rural residents worldwide is crucial for health protection. Most commercial field test kits are based on the Gutzeit reaction that uses mercury-based reagents for color development, an environmental concern that increasingly limits its utilization. This study further improves the Molybdenum Blue (MB) colorimetric method to allow for faster screening with more stable reagents.

In situ arsenic immobilization by natural iron (oxyhydr)oxide precipitates in As-contaminated groundwater irrigation canals.

Arsenic-contaminated groundwater is widely used in agriculture. To meet the increasing demand for safe water in agriculture, an efficient and cost-effective method for As removal from groundwater is urgently needed. We hypothesized that Fe (oxyhydr)oxide (FeOOH) minerals precipitated in situ from indigenous Fe in groundwater may immobilize As, providing a solution for safely using As-contaminated groundwater in irrigation.

Characteristics and environmental significance of sulfur isotope signatures in the water environment of typical pyrite mines.

Contaminants in the water environment of different pyrite mines have varying characteristics due to different geological origins. Sulfur isotope (δS) is an effective tool to reveal the mechanism of water environment contamination, but no investigations have yet analyzed the characteristics and environmental significance of the δS in the water environment of different pyrite mines. This study involved a field investigation of four typical pyrite mines in China (representing volcanic, skarn, sedimentary-metamorphic, and coal-deposited types) and the analysis of the hydrochemistry of aqueous samples and the δS of both pyrite and dissolved sulfates.