Inorganic Cations Research Articles

Exploration of New Lead-Free Organic-Inorganic Metal Halides for Photovoltaic Applications

Organic-inorganic metal halides exhibit excellent compositional flexibility. When an ideal perovskite structure is adopted, they have the general formula ABX3, where A+ can be an organic or inorganic cation, B 2+ is an inorganic cation and X- is a halide anion. By changing the A, B, and X sites, the crystal structure, electronic structure and band gap can be tuned for a variety of optoelectronic applications, such as solar cells, light-emitting diodes, and photodetectors. However, the toxicity of lead in these materials is undesirable for practical applications. Thus, lead-free organic-inorganic metal halides are being extensively explored.In this study, we explored organic-inorganic metal halides based on the meta-xylylenediammonium (MXD) cation and a variety of trivalent metals. MXD contains an aromatic ring and is expected to improve stability in ambient conditions [1]. We succeeded in synthesising single crystals via a solution-based approach [2][3]. Based on single crystal X-ray diffraction, the structures were found to consist of isolated octahedra (or groups of octahedra) and are commonly referred to as zero-dimensional materials. We also investigated the tunability of the band gap due to halide substitution. As shown in Fig.1, the colours of samples change depending on the halogen content. Also, diffuse reflectance UV-visible spectroscopy clearly shows that the optical band gap is tunable. Here, we show the results of single crystal and powder diffraction, photoluminescence, scanning electron microscopy and ambient pressure photoemission spectroscopy to link the structure and optical properties of these new materials.

Regulating Room-Temperature Phosphorescence of Organic Luminophores Through Stepwise Stabilization by Coordination and In-Situ Precipitation Reaction.

Developing efficiency and long-lived room-temperature phosphorescence (RTP) materials through straightforward methods is highly desired. In this work, a stepwise stabilization strategy was proposed by the coordination and in-situ precipitation reactions among organic precursors, inorganic cation and anions, producing room-temperature phosphorescence materials with high emission efficiency (phosphorescence quantum yield of 45 %). Structural and photophysical characterizations revealed the coordination reaction reduced the energy gaps between singlet and triplet states and stabilized the excited states of the guest molecules. The in-situ precipitation reaction produced a solid matrix, which provided isolated environments for protecting the excitons from quenching. The applications of RTP materials in information encryption were demonstrated. The presented results provided a new clue for producing RTP materials, and extended their applications in wide fields.

Factors affecting the different growth rates of PM2.5：Evidence from composition variation, formation mechanisms, and importance analysis of water-soluble inorganic ions with case study in northern China

PM2.5 affects air quality, therefore, understanding the mechanism of PM2.5 growth is essential to figure out mitigation measures. Hourly real-time concentrations of water-soluble inorganic ions (WSIIs), including anions and cations, in fine particulate matter (PM2.5) were measured in Baoji, northwest China. During the winter monitoring period, the concentrations of PM2.5 and most WSIIs exhibited similar trends. Mass proportions of SNA [i.e., sulfate (SO42−), nitrate (NO3−), ammonium (NH4+)] in PM2.5 gradually increased with air deterioration, while equivalent ratios of anions to cations also increased. The heterogeneous aqueous reactions and/or gas-phase homogeneous reactions promoted the formation of secondary inorganics, especially during the haze events. Rapid transformations of primary gaseous precursors to secondary pollutants could lead to the substantial formation of SO42− and NO3−. In terms of particle growth rate, the mass proportions of SNA in PM2.5 decreased from General Growth (GG) to Explosive Growth (EG) events. Furthermore, the particle growth rates did not coincide with the pollution levels, while it occurred most frequently during the Transition Period, instead of the Polluted Period. The diurnal variation of SNA at different PM2.5 growth rates has been discussed. The results of the Random Forest (RF) model showed that RH was an important factor for EG of PM2.5, while low RH was a reliable reason for the relatively low mass proportion of SNA. The results of this study could advance our understanding of particle growth and provide scientific evidence to support the establishment of unique air quality control measures under different pollution scenarios in Fenwei Plain, China.

One-step construction of Sn-doped Bi2MoO6 nanosheets for enhanced photocatalytic organic pollutants degradation and Cr(VI) reduction

Photocatalytic technology is widely used to remove environmental pollutants, and the development of high-performance photocatalysts is an important prerequisite for boosting photocatalytic processes. Herein, Sn-doped Bi2MoO6 nanosheets were constructed by one-step solvothermal method. The experimental results indicate that the Sn doping not only tunes the band structure of Bi2MoO6, but also effectively promotes the photogenerated charge separation, thus providing abundant free charge for photocatalytic reactions. The optimized Sn-Bi2MoO6-2 sample shows the degradation efficiency of TC and MBT reaching 81% (for 3hours) and 85% (for 2hours), respectively, and the removal efficiency of Cr(VI) is 1.5 times compared with that of pristine Bi2MoO6. Moreover, the experiments with different pH, inorganic cations and anions were carried out to investigate the practical application potential of the photocatalyst, and the Sn-Bi2MoO6-2 also exhibits excellent photocatalytic performance for decomposing antibiotic contaminants in river water. Furthermore, mass spectra and radical trapping experiments explored the possible photocatalytic degradation processes. This work explored the multiple positive roles of Sn-Bi2MoO6 materials in the photocatalytic system, which provides a promising strategy for constructing efficient photocatalysts for environmental remediation.

Integrative analyses of genetic mechanisms responsible for bone-fat imbalance in osteoporosis.

Osteoporosis manifests through adipocyte accrual and osteoblast diminution within bone marrow. However, the precise mechanisms driving the shift from osteogenesis to adipogenesis in bone marrow mesenchymal stem cells (BMSCs) remain largely undefined. In this study, we harnessed the power of bioinformatic tools to analyze gene expression patterns of BMSCs during adipogenic differentiation and osteoporosis using the data from Gene Expression Omnibus (GEO) repositories (GSE113253 and GSE35956), complemented by in vitro and in vivo experiments to validate the findings. Five distinct expression profiles of differentially expressed genes across the adipogenic timeline were identified. The initial phase is marked by ribosome biogenesis and rRNA processing, which is followed by the metabolism of organic acids and processing of inorganic ions. In contrast, the terminal phase is characterized by lipid transport, accumulation, and metabolism, alongside inorganic cation metabolism, thereby underscoring unique transcriptional signatures during the early and late stages of adipogenic differentiation. In BMSCs derived from osteoporotic samples, there is a notable decline in cellular proliferation and a diminished osteogenic capacity. Critically, the genes common to both adipogenesis and osteoporosis in BMSCs are predominantly involved in the negative regulation of Wnt signaling and cellular proliferation. Key genes including SOCS1, MYC, CEBPB, FYN, AXIN2, and RXRA are identified and show downregulation in BMSCs from aged mice. Subsequent in vitro experiments have validated the regulatory influence of RXRA on both adipogenic and osteogenic differentiations of BMSCs, highlighting its crucial role as a central modulator in bone formation and the pathophysiology of osteoporosis.

Flower-Shaped MnFe2O4@MoS2 Nanocomposite Activated H2O2 for Efficient Degradation of Tetracycline: Performance Evaluation, Mechanism and Degradation Pathway

The limited utilization of H2O2 restricts the practical application of heterogeneous Fenton oxidation technology. In this study, the flower-shaped MnFe2O4@MoS2 nanocomposite was prepared by two-step hydrothermal treatment, constructing MnFe2O4@MoS2/H2O2 system for the degradation of tetracycline (TC). Under optimized conditions, MnFe2O4@MoS2/H2O2 system fully degraded 20 mg·L−1 of TC within 60 min, and the corresponding utilization of H2O2 was also as high as 95.7%. Meanwhile, this system not only exhibited excellent cycling stability for the degradation of TC but also had good anti-interference ability against actual water sources, inorganic cations and anions and natural organic compounds. The efficient activation of H2O2 in MnFe2O4@MoS2/H2O2 system mainly relied on the redox cycling of Fe(II)/Fe(III) and Mn(II)/Mn(III) mediated by MoS2; meanwhile, the oxygen vacancies caused by redox cycling also accelerated activation of H2O2, resulting in the production of a large number of active species (·OH, ·O2− and 1O2) for rapid degradation of pollutants. The vulnerable atomic sites of TC were confirmed through theoretical calculation, and four degradation pathways of TC in MnFe2O4@MoS2/H2O2 system were proposed. Finally, the toxicity analysis confirmed that the toxicity of degradation intermediates was developing towards low toxicity. This study provided new insights into the wide application of heterogeneous Fenton systems in wastewater treatment.

Near‐Full‐Spectrum Emission Realized in a Single Lead Halide Perovskite across the Visible‐Light Region

AbstractThe engineering of tunable photoluminescence (PL) in single materials with a full‐spectrum emission represents a highly coveted objective but poses a formidable challenge. In this context, the realization of near‐full‐spectrum PL emission, spanning the visible light range from 424 to 620 nm, in a single‐component two‐dimensional (2D) hybrid lead halide perovskite, (ETA)2PbBr4 (ETA+=(HO)(CH2)2NH3+), is reported, achieved through high‐pressure treatment. A pressure‐induced phase transition occurs upon compression, transforming the crystal structure from an orthorhombic phase under ambient conditions to a monoclinic structure at high pressure. This phase transition driven by the adaptive and dynamic configuration changes of organic amine cations enables an effective and continuous narrowing of the band gap in this halide crystal. The hydrogen bonding interactions between inorganic layers and organic amine cations (N−H⋅⋅⋅Br and O−H⋅⋅⋅Br hydrogen bonds) efficiently modulate the organic amine cations penetration and the octahedral distortion. Consequently, this phenomenon induces a phase transition and results in red‐shifted PL emissions, leading to the near‐full‐spectrum emission. This work opens a possibility for achieving wide PL emissions with coverage across the visible light spectrum by employing high pressure in single halide perovskites.

Measuring enhanced weathering: inorganic carbon-based approaches may be required to complement cation-based approaches

The removal of atmospheric carbon dioxide (CO2) is now essential to meet net zero goals and limit the impacts of climate change. Enhanced weathering is a method of sequestering CO2 that involves the distribution of finely ground silicate rocks over agricultural land. The weathering of these silicate rocks releases cations into solution which can balance dissolved inorganic carbon, effectively removing CO2 from the atmosphere. Despite being a promising method of carbon dioxide removal (CDR), enhanced weathering has been limited by uncertainty surrounding the measurement of CO2 sequestration. This study compares current measurement approaches that focus on quantifying inorganic carbon and cations within the soil and leachate. Cation-based calculations of CDR were compared to inorganic carbon-based calculations of CDR and soil results were compared to leachate results. The recovery rate of cations in the soil fraction was also tested. Three different ground silicate minerals/rocks – basalt, olivine and wollastonite, were mixed with two different soils and were allowed to weather over 16 weeks in 320 pots with and without plants under different watering regimes and the application of an acidifying fertiliser. Soil and leachate samples were analysed for cations by ICP-OES and inorganic carbon by direct CO2 analysis after acidification and total alkalinity titration (in leachate only). The results indicate that the soil retains most enhanced weathering products through the cation exchange reactions. CDR estimated by cations is often greater than CDR estimated by inorganic carbon. Measurement approaches to estimate cations are susceptible to incomplete or improper accounting through the under-extraction of cations stored within the soil-exchangeable pool, the activity of non-carbonic acids and CO2 outgassing. Inorganic carbon-based measurements, including direct inorganic carbon and total alkalinity analysis, are also complicated by the potential for CO2 loss through carbonate precipitation and re-equilibration. Therefore, inorganic carbon-based approaches and cation-based approaches should be reconciled to validate the estimation of CDR. The inorganic carbon-based estimation of CDR in leachate should equal the cation-based estimation of CDR in leachate—which will be achieved after quantification or estimation of the natural mechanisms that affect each approach. These findings will support the development of accurate measurement processes for enhanced weathering.

Two serial filters control P2X7 cation selectivity, Ser342 in the central pore and lateral acidic residues at the cytoplasmic interface.

The human P2X7 receptor (hP2X7R) is a homotrimeric cell surface receptor gated by extracellular ATP4- with two transmembrane helices per subunit, TM1 and TM2. A ring of three S342 residues, one from each pore-forming TM2 helix, located halfway across the membrane bilayer, functions to close and open the gate in the apo and ATP4--bound open states, respectively. The hP2X7R is selective for small inorganic cations, but can also conduct larger organic cations such as Tris+. Here, we show by voltage-clamp electrophysiology in Xenopus laevis oocytes that mutation of S342 residues to positively charged lysines decreases the selectivity for Na+ over Tris+, but maintains cation selectivity. Deep in the membrane, laterally below the S342 ring are nine acidic residues arranged as an isosceles triangle consisting of residues E14, D352, and D356 on each side, which do not move significantly during gating. When the E14K mutation is combined with lysine substitutions of D352 and/or D356, cation selectivity is lost and permeation of the small anion Cl- is allowed. Lysine substitutions of S342 together with D352 or E14 plus D356 in the acidic triangle convert the hP2X7R mutant to a fully Cl--selective ATP4--gated receptor. We conclude that the ion selectivity of wild-type hP2X7R is determined by two sequential filters in one single pathway: (i) a primary size filter, S342, in the membrane center and (ii) three cation filters lateral to the channel axis, one per subunit interface, consisting of a total of nine acidic residues at the cytoplasmic interface.

Synthesis of CHA zeolite in phenoxide media for CO2 capture

Synthesis of small-pore chabazite (CHA) zeolites in the absence of organic structure-directing agents (OSDA) has been proven difficult. A judicious mixed cation approach recently reported could expand the design space of CHA formation. In a seemingly opposite direction, we herein report an anion tuning approach for controlling the zeolite polymorphism in an OSDA-free system that effectively promotes hierarchical CHA formation in a competitive growth with MER. Phenoxide media, utilizing mild in-situ nucleophilic etching in cooperation with zeolite framework growth, allow beneficial kinetic control to facilitate CHA nucleation. Operando analyses reveal the crucial role of stabilized dimeric aluminate species as a key intermediate for CHA phase selection. The phenol-mediated CHA zeolites exhibit almost perfect 9 molecules per unit cell CO2 uptake capacity and no CH4 adsorption. This work offers an anion tuning strategy for controlling zeolite polymorphism as a supplement to the current phase-selection toolbox that utilizes mixed inorganic cations.

C–H···I assisted 2D Cd(II)-coordination polymer: Remarkable photocatalytic degradation of rose bengal dye and efficient colorimetric recognition of La3+, and ClO4-

In this work, we report the effective synthesis, by use of solvothermal procedures, of a new coordination polymer, [CdI2(DPP)]n (1), where DPP stands for 1,3-Di(4-pyridyl)propane. The structural characteristics of [CdI2(DPP)]n (1) were analysed utilizing a variety of analytical techniques, including SCXRD, FT-IR, TGA, SEM-EDAX, elemental mapping analysis and powder X-ray diffraction. Our results showed the existence of a 2D supramolecular network created by hydrogen bonding interactions between C4–H4—-I2 and a 1D coordination polymeric chain. The [CdI2(DPP)]n (1) network has promising luminous sensing properties toward inorganic anions and metal cations with quenching efficiencies 96.89 % and 95.51 % for La3+ and ClO4− respectively. Moreover, [CdI2(DPP)]n (1) achieves an exceptional degradation efficiency of 97.3 % when used as a photocatalytic degradant of the potentially hazardous organic dye Rose Bengal, outperforming other dyes in this regard. Hence, this new coordination polymer holds significant promise for applications in sensing and environmental remediation.

Utilization of Matrix Effect for Enhancing Resolution in Cation Exchange Chromatography.

In ion chromatography studies, the matrix effect of other inorganic ions present in the sample is a well-known phenomenon. In this work, the behavior of inorganic and organic ions was studied in a system overloaded with ammonium ions. The ammonium ions came from a solution of ammonium hydroxide in various concentrations (0.25-1.25%). In this system, which was significantly overloaded with ammonium ions, the behavior of three ions were tested (lithium, tris, and sodium cations). The measurements were performed at different eluent concentrations (6-17 mM), chromatographic column temperatures (25-40 °C), and injected volumes (15-40 µL). The retention times of sodium and lithium ions increased with increasing amounts of injected ammonium, while tris remained essentially unchanged, indicating that the resolution of these ions can be influenced by varying the concentration of the matrix. The results suggested that the observed effect was due to a combination of the pH change caused by the injected matrix, the dissociation of tris ions, the dissociation of the carbocylic ion-exchange groups of stationary phase, the change in buffer capacity, and the amount of ammonium ion introduced. It has been shown that in a well-designed experiment, the addition of ammonium hydroxide to the sample at concentrations greater than 1% can improve the efficiency of organic and inorganic cation separation. It was found that 8 mM methanesulfonic acid eluent, 30 °C, 1% ammonium hydroxide matrix concentration, and 25 µL injection were optimal for the baseline separation of tris and sodium ions on the high-capacity Dionex CS16 column. These ions could not be separated on this column without the presence of the ammonium matrix.

Recycling Clay Waste from Excavation, Demolition, and Construction: Trends and Challenges

The recycling of clay waste from construction debris highly depends on the chemical and mineralogical composition of the waste. Clays and clay minerals are known to be among marginal construction waste, representing an interesting opportunity and platform to produce other low-cost and low-carbon materials due to their possibilities for functional material design, such as adsorbents, drug delivery, catalysts and photocatalysts, and nanocomposites. The present review analyzes a wide variety of mechanisms for encapsulating organic and inorganic species between the layers of clay minerals. Through the compilation of advances in acid activation, exchange of inorganic cations, intercalation, and pillarization, new applications for clay materials are generated, paving the way to a nanometric world with functional, magnetic, adsorption, and catalytic capabilities. New trends are consolidated in the reuse of recycled clays in infrastructure projects, such as hydraulic concrete, water purification, soil fertility, pigments and paints, food packaging and storage, and ceramic appliances. It is concluded that clay waste is suitable to reuse in many industrial products and construction materials, enabling a reduction in the consumption of raw materials.

Ion Chromatography and Related Techniques in Carbohydrate Analysis: A Review.

Ion chromatography and related techniques have been the most popular separation methods used in the determination of organic and inorganic anions and cations, predominantly in water and wastewater samples. Making progress in their development and introducing new stationary phases, methods of detection and preparation of samples for analyses have given rise to the broadening of their analytical range. Nowadays, they are also used for substances that are not ionic by nature but can convert to such forms under certain conditions. These encompass, among others, carbohydrates, whose role and significance in humans' lives and environment is invaluable. Their presence in the air is mostly due to the industrial burning of biomass for energy production purposes. In addition, the content of sugars in plants, fruits and vegetables, constituting the base of human diets, affects our health condition. Given that, there is not only a need for their determination by means of routine methods but also for searching for novel analytical solutions. Based on literature data from the past decade, this paper presents the possibilities and examples of applications regarding ion chromatography and related techniques for the determination of carbohydrates in environmental samples, biomass and plants constituting food or raw materials for food production. Attention has been paid to the virtues and limitations of the discussed separation methods in this respect. Moreover, perspectives on their development have been defined.

Near-Full-Spectrum Emission Realized in a Single Lead Halide Perovskite across the Visible-Light Region.

The engineering of tunable photoluminescence (PL) in single materials with a full-spectrum emission represents a highly coveted objective but poses a formidable challenge. In this context, the realization of near-full-spectrum PL emission, spanning the visible light range from 424 to 620 nm, in a single-component two-dimensional (2D) hybrid lead halide perovskite, (ETA)2PbBr4 (ETA+=(HO)(CH2)2NH3 +), is reported, achieved through high-pressure treatment. A pressure-induced phase transition occurs upon compression, transforming the crystal structure from an orthorhombic phase under ambient conditions to a monoclinic structure at high pressure. This phase transition driven by the adaptive and dynamic configuration changes of organic amine cations enables an effective and continuous narrowing of the band gap in this halide crystal. The hydrogen bonding interactions between inorganic layers and organic amine cations (N-H⋅⋅⋅Br and O-H⋅⋅⋅Br hydrogen bonds) efficiently modulate the organic amine cations penetration and the octahedral distortion. Consequently, this phenomenon induces a phase transition and results in red-shifted PL emissions, leading to the near-full-spectrum emission. This work opens a possibility for achieving wide PL emissions with coverage across the visible light spectrum by employing high pressure in single halide perovskites.

Synergy of pore confinement and co-catalytic effects in Peroxymonosulfate activation for persistent and selective removal of contaminants

The activation of peroxymonosulfate (PMS) through nanoconfinement and co-catalytic effects has demonstrated considerable promise in environmental remediation. Nevertheless, the attainment of persistent efficiency and specificity for pollutant degradation remains a formidable obstacle. Herein, we proposed a solvent-free molten approach to convert a mixture of zeolitic imidazolate frameworks (ZIFs) and MoS2 into 3D integrated cobalt-molybdenum bimetallic nitrogen-doped porous carbon foam with catalytic/co-catalytic performance (MC@NCF). The integrated materials exhibited exceptional efficiency in degrading contaminants based on the synergy of pore confinement and co-catalytic effects, achieving almost 100 % tetracycline degradation in 10 min with a k-value as high as 112.44 min−1·M−1, which was superior to the existing catalysts reported so far. The experimental findings revealed that the structural adjustment of MC@NCF significant accelerated the mass transfer through the formation of interfacial Mo-S/O-Co and Mo-N-Co/C bonds electron-tuning bridges between pore-confined micro-units, leading to the increased singlet oxygen (1O2) yield. Therefore, the MC@NCF exhibited more remarkable stability without interference from coexisting inorganic ions and cations, humic acid, and water matrices. Moreover, a flow-through nanoreactor was constructed and acquired efficient reactivity with negligible biotoxicity, and easy nanocatalyst recycling after continuous operation. The possible reactivity mechanism was identified by Frontier molecular orbital theory HOMO-LUMO, Fukui function, LC-MS, EPR, in-situ ATR-FTIR, and Raman analyses. Our results will guide integrated “catalytic/co-catalytic” nanoconfined MOF derivatives design to further enhance deep water purification technology.

Managing ion concentration in sap to control drying collapse, permeability, and streaming potential in plantation-grown eucalyptus timber

Wood is an important renewable resource for a future sustainable bioeconomy. Ion-mediated response in wood is considered a major factor in sap-flow regulation. This study examined the influence of sap replacement with KCl solution and deionised water on drying collapse, wood permeability, and streaming potential of never-dried wood. Volumetric and tangential collapse in KCl-treated Eucalyptus nitens logs decreased significantly by 42%–62% and by 51%, respectively. Improvement in shrinkage properties was concentration-dependent, with a maximum at a concentration (20 mM) in the range of total ionic strength found in living trees. Logs treated with deionised water showed higher normal shrinkage, without affecting collapse. Consistent with reduced collapse in KCl-treated logs, eucalyptus stem cores showing low collapse contained significantly more inorganic cations than the high-collapsed wood. The decrease in collapse when treated with KCl solution coincided with increased green wood permeability. Sap conductivity affected the streaming potential, with the polarity of the induced electric potential varying between concentrations and matching literature reports of electric potential measurements in living trees and laboratory experiments.This study confirmed that drying collapse was negatively correlated to sap conductivity, and potential technological solutions to drying collapse in E. nitens could include sap replacement as a pre-drying treatment, and/or nutrient management of the plantations.

GRPa-PRS: A risk stratification method to identify genetically-regulated pathways in polygenic diseases.

Polygenic risk scores (PRS) are tools used to evaluate an individual's susceptibility to polygenic diseases based on their genetic profile. A considerable proportion of people carry a high genetic risk but evade the disease. On the other hand, some individuals with a low risk of eventually developing the disease. We hypothesized that unknown counterfactors might be involved in reversing the PRS prediction, which might provide new insights into the pathogenesis, prevention, and early intervention of diseases. We built a novel computational framework to identify genetically-regulated pathways (GRPas) using PRS-based stratification for each cohort. We curated two AD cohorts with genotyping data; the discovery (disc) and the replication (rep) datasets include 2722 and 2854 individuals, respectively. First, we calculated the optimized PRS model based on the three recent AD GWAS summary statistics for each cohort. Then, we stratified the individuals by their PRS and clinical diagnosis into six biologically meaningful PRS strata, such as AD cases with low/high risk and cognitively normal (CN) with low/high risk. Lastly, we imputed individual genetically-regulated expression (GReX) and identified differential GReX and GRPas between risk strata using gene-set enrichment and variational analyses in two models, with and without APOE effects. An orthogonality test was further conducted to verify those GRPas are independent of PRS risk. To verify the generalizability of other polygenic diseases, we further applied a default model of GRPa-PRS for schizophrenia (SCZ). For each stratum, we conducted the same procedures in both the disc and rep datasets for comparison. In AD, we identified several well-known AD-related pathways, including amyloid-beta clearance, tau protein binding, and astrocyte response to oxidative stress. Additionally, we discovered resilience-related GRPs that are orthogonal to AD PRS, such as the calcium signaling pathway and divalent inorganic cation homeostasis. In SCZ, pathways related to mitochondrial function and muscle development were highlighted. Finally, our GRPa-PRS method identified more consistent differential pathways compared to another variant-based pathway PRS method. We developed a framework, GRPa-PRS, to systematically explore the differential GReX and GRPas among individuals stratified by their estimated PRS. The GReX-level comparison among those strata unveiled new insights into the pathways associated with disease risk and resilience. Our framework is extendable to other polygenic complex diseases.

Automated workflow for analyzing thermodynamic stability in polymorphic perovskite alloys

In this first-principles investigation, we explore the polymorphic features of pseudo-cubic alloys, focusing on the impact of mixing organic and inorganic cations on their structural and electronic properties, configurational disorder, and thermodynamic stability. Employing an automated cluster expansion within the generalized quasichemical approximation (GQCA), our results reveal how the effective radius of the organic cation (rMA = 2.15 Å, rFA = 2.53 Å) and its dipole moment (μMA = 2.15 D, μFA = 0.25 D), influences Glazer’s rotations in the A1−xCsxPbI3 (A = MA, FA) sublattice, with MA-based alloy presenting a higher critical temperature (527 K) and being stable for x > 0.60 above 200 K, while its FA analog has a lower critical temperature (427.7 K) and is stable for x < 0.15 above 100 K. Additionally, polymorphic motifs magnify relativistic effects, impacting the thermodynamic behavior of the systems. Our methodology leverages the SimStack framework, an automated scientific workflow that enables the nuanced modeling of polymorphic alloys. This structured approach allows for comprehensive calculations of thermodynamic properties, phase diagrams, optoelectronic insights, and power conversion efficiencies while meticulously incorporating crucial relativistic effects like spin-orbit coupling (SOC) and quasi-particle corrections. Our findings advocate for the rational design of thermodynamically stable compositions in solar cell applications by calculating power conversion efficiencies using a spectroscopic limited maximum efficiency model, from which we obtained high efficiencies of about 28% (31–32%) for MA1−xCsxPbI3 with 0.50 < x < 1.00 (FA1−xCsxPbI3 with 0.0 < x < 0.20) as thermodynamically stable compositions at room temperature. The workflow’s significance is highlighted by a Colab-based notebook, which facilitates the analysis of raw data output, allowing users to delve into the physics of these complex systems. Our work underscores the pivotal role of composition and polymorphic degrees in determining the stability and optoelectronic properties of MHP alloys. It demonstrates the effectiveness of the SimStack workflow in advancing our understanding of these materials.

MOF-derived In2O3/TiO2 S-scheme heterojunction for efficient photocatalytic degradation of tetracycline

It is challenging to engineer a photocatalyst that can degrade antibiotics efficiently. We have successfully developed a series of photocatalysts by annealing In-MOF (BUT-205) with TiO2, namely (a) In2O3/TiO2-I, (b) In2O3/TiO2-II, and (c) In2O3/TiO2-III. These catalysts, particularly In2O3/TiO2-III, exhibited superior efficiency in degrading tetracycline (TC) under visible light. The enhanced photocatalytic performance of In2O3/TiO2-III can be attributed to the formed S-scheme heterojunction, which promoting the separation of electron-hole pairs. The S-scheme heterojunction was confirmed by XPS, in-situ XPS, UV–vis diffuse reflectance spectroscopy, and Mott-Schottky plot, etc. Compared to pure TiO2 and In2O3, the In2O3/TiO2-III demonstrated an 18-fold and 3-fold higher degradation rate constant (k). Various factors affecting the degradation of TC were investigated, including pollutant concentration, catalyst type, solution pH, catalyst dosage, inorganic anions, inorganic cations, and radical species. Photoluminescence (PL) and transient photocurrent density evaluate the separation rate of electron-hole pairs, and EPR experiments (active species trapping) studies confirmed •O2− and h+ as the primary entities in TC photodegradation by In2O3/TiO2-III. HPLC/MS analysis revealed the photocatalytic degradation pathway. The MOF-derived photocatalysts efficiency in TC photoreduction results from the formed S-scheme heterojunction, making it a promising candidate for environmental remediation.