bluuebunny/crossref_metadata_2025_split huggingface dataset:
Key Ingredients for the Screening of Single Atom Catalysts for the Hydrogen Evolution Reaction: The Case of Titanium Nitride
Authors: Saetta Clara , Barlocco Ilaria , Liberto Giovanni Di , Pacchioni Gianfranco 
Published: April 2024

AbstractA computational screening of Single Atom Catalysts (SACs) bound to titanium nitride (TiN) is presented, for the Hydrogen Evolution Reaction (HER), based on density functional theory. The role of fundamental ingredients is explored to account for a reliable screening of SACs. Namely, the formation of H2‐complexes besides the classical H* one impacts the predicted HER activity, in line with previous studies on other SACs. Also, the results indicate that one needs to adopt self‐interaction‐corrected functionals. Finally, predicting an active catalyst is of little help without an assessment of its stability. Thus, it is included in the theoretical framework the analysis of the stability of the SACs in working conditions of pH and voltage. Once unconventional intermediates and stability are considered in a self‐interaction corrected scheme, the number of potential good catalysts for HER is strongly reduced since i) some potentially good catalysts are not stable against dissolution and ii) the formation of unconventional intermediates leads to thermodynamic barriers. This study highlights the importance of including ingredients for the prediction of new systems, such as the formation of unconventional intermediates, estimating the stability of SACs, and the adoption of self‐interaction corrected functionals. Also, this study highlights some interesting candidates deserving of dedicated work.
π–π Stacking at the Perovskite/C60 Interface Enables High‐Efficiency Wide‐Bandgap Perovskite Solar Cells
Authors: Zhang Afei , Li Mingyu , Dong Chong , Ye Wenjiang , Yang Xuke , Shaker Ahmed , Salem Marwa S. , Li Zhaoyang , Yang Jiakuan , Li Xiong , Xu Ling , Song Haisheng , Chen Chao , Tang Jiang 
Published: April 2024

AbstractInterface passivation is a key method for improving the efficiency of perovskite solar cells, and 2D/3D perovskite heterojunction is the mainstream passivation strategy. However, the passivation layer also produces a new interface between 2D perovskite and fullerene (C60), and the properties of this interface have received little attention before. Here, the underlying properties of the 2D perovskite/C60 interface by taking the 2D TEA2PbX4 (TEA = C6H10NS; X = I, Br, Cl) passivator as an example are systematically expounded. It is found that the 2D perovskite preferentially exhibits (002) orientation with the outermost surface featuring an oriented arrangement of TEACl, where the thiophene groups face outward. The outward thiophene groups further form a strong π–π stacking system with C60 molecule, strengthening the interaction force with C60 and facilitating the creation of a superior interface. Based on the vacuum‐assisted blade coating, wide‐bandgap (WBG, 1.77 eV) perovskite solar cells achieved impressive records of 19.28% (0.09 cm2) and 18.08% (1.0 cm2) inefficiency, respectively. This research not only provides a new understanding of interface processing for future perovskite solar cells but also lays a solid foundation for realizing efficient large‐area devices.
Synthesis of Double Trivalent Perovskite Quantum Dots Cs3BiSbX9 (X = Cl, Br, I) for Efficient CO2 Photoreduction Performance
Authors: Tian Jie , Wang Zhijian , Hou Yaqin , Yang Yatao , Chen Haijun , Huang Zhanggen 
Published: April 2024

AbstractNon‐toxic Bi halides have great potential in the field of CO2 photoreduction, but strong charge localization limits their charge separation and transfer. In this study, a series of Cs3BiSbX9 (X = Cl, Br, I) perovskite quantum dots (PQDs) are synthesized by antisolvent recrystallization at room temperature, in which Cs3BiSbBr9 PQDs has high selectivity (94.51%) and yield (15.32 µmol g−1 h−1) of CO2 to CO. In situ DRIFTS and theoretical calculations suggest that the surface charge can be tailored by halogen modulation, allowing for the customization of intermediate species. The Bi─Br─Sb symmetric charge distribution induced by the halogen Br promotes the formation of b─HCOO and reduces the reaction energy barrier of the rate‐limiting step, while the weak electronegativity of Cl and the high electronegativity of I leads to m─HCOO and ─COOH production, which are detrimental to CO generation. This work provides new insights into the design of halide alloy perovskites for CO2 photoreduction.
Mitigating Gas Evolution in Electron Beam‐Induced Gel Polymer Electrolytes Through Bi‐Functional Cross–Linkable Additives
Authors: Nam Seoha , Son Hye Bin , Song Chi Keung , Lee Chang‐Dae , Kim Yeongseok , Jeong Jin‐Hyeok , Song Woo‐Jin , Seo Dong‐Hwa , Ha Tae Sung , Park Soojin 
Published: April 2024

AbstractThe current high‐capacity lithium‐ion batteries (LIBs), reliant on flammable liquid electrolytes (LEs) and nickel‐rich cathodes, are plagued by safety hazards, especially the risk of hazardous gas release stemming from internal side reactions. To address these safety concerns, an electron beam (E‐beam)‐induced gel polymer electrolyte (E‐Gel) is introduced, employing dipentaerythritol hexaacrylate (DPH) as a bi‐functional cross–linkable additive (CIA). The dual roles of DPH are exploited through a strategically designed E‐beam irradiation process. Applying E‐beam irradiation on the pre‐cycled cells allows DPH to function as an additive during the initial cycle, establishing a protective layer on the surface of the anode and cathode and as a cross–linker during the E‐beam irradiation step, forming a polymer framework. The prepared E‐Gel with CIA has superior interfacial compatibility, facilitating lithium‐ion diffusion at the electrode/E‐Gel interface. The electrochemical assessment of 1.2 Ah pouch cells demonstrates that E‐Gel substantially reduces gas release by 2.5 times compared to commercial LEs during the initial formation stage and ensures superior reversible capacity retention even after prolonged cycling at 55 °C. The research underscores the synergy of bifunctional CIA with E‐beam technology, paving the way for large‐scale production of safe, high‐capacity, and commercially viable LIBs.
Interlayer Entropy Engineering Inducing the Symmetry‐Broken Layered Oxide Cathodes to Activate Reversible High‐Voltage Redox Reaction
Authors: Zhang Jianhua , Li Wenbin , Yang Jiayi , Wang Jingjing , Dong Qi , Wang Xiyu , Wu Yumei , Ren Yang , Li Xifei 
Published: April 2024

AbstractThe as‐reported doping entropy engineering of electrode materials that are usually realized by the sharing of multiple metal elements with the metal element from the lattice body, potentially has three shortages of stringent synthesis conditions, large active element loss, and serious lattice distortion. Herein, an interlayer entropy engineering of layered oxide cathodes is proposed, where the multiple metal ions are simultaneously intercalated into the same interlayer sites, thus avoiding the three shortages. Concretely, a novel interlayer medium‐entropy V2O5 ((MnCoNiMgZn)0.26V2O5∙0.84H2O) is successfully constructed by a one‐step hydrothermal method. The interlayer medium‐entropy effect is revealed to be that five metal ions pre‐intercalation induces the local symmetry‐broken [VO6] octahedra in bilayer V2O5, thus activating the reversible high‐voltage redox reaction, inhibiting the layer slip and following phase transformation by its pinning effect, and enhancing the charge transfer kinetics. As a result, the medium‐entropy cathode realizes the trade‐off between specific capacity and structural stability with a discharge capacity of 152 mAh g−1 at 0.1 A g−1 after 100 cycles, and a capacity retention rate of 98.7% at 0.5 A g−1 after 150 cycles for Li+ storage. This engineering provides a new guideline for the rational design of high‐performance layered oxide cathodes.
Themes on Black college males’ mental health and future directions for research in student services
Authors: McMickens Tryan L. , Palmer Robert T. 
Published: April 2024

AbstractIn this article, we discuss major themes on Black males’ mental health that have emerged from this monograph. We will also discuss and emphasize how various institutional agents such as student affairs practitioners, faculty, and administrators can use this information to better support Black males in higher education. Finally, we will also discuss implications for future research in student services.
Post‐tension retrofitting of RC dapped‐end beams: A numerical investigation
Authors: Santarsiero Giuseppe , Picciano Valentina 
Published: April 2024

AbstractDapped‐end beams are frequently used in roofing and flooring systems of precast reinforced concrete buildings as well as in bridge constructions. Due to design flaws, deterioration, and construction mistakes, they may have unsatisfactory structural performance. Past experimental studies investigated the effectiveness of post‐tension strengthening techniques applied to dapped‐end beams, revealing them as effective solutions, even though a limited range of influencing parameters were considered. This paper numerically investigates the performance improvement provided by post‐tension interventions applied to dapped‐end beams. Numerical models were built through a refined FEM software simulating two experimental tests found in the literature. After the models' calibration, a post‐tension intervention was designed and implemented in the models, considering the level of prestressing as the main intervention's parameter. Afterwards, the behavior in the post‐intervention condition was analyzed to find changes in the failure modes and highlight the performance improvement concerning cracking phenomena and ultimate load‐bearing capacity. It is found that the level of tendons' prestress significantly improves the cracking load, which increases almost linearly with respect to it. Conversely, the significant gain in terms of ultimate load‐bearing capacity (up to 53%) shows only slight variations when the prestress level changes. Finally, accounting also for the reduction of deformation capacity for high prestressing levels, practical suggestions are provided regarding the optimal post‐tension choice.
Saponins from seeds of Zizyphus jujuba Mill. var. spinosa exhibit vasorelaxant effects on rat isolated aorta
Authors: Iizuka Toru , Enomoto Ryohei , Yu Jing 
Published: April 2024

AbstractAimThe vasorelaxant saponins jujuboside A(1), A1(2), B(3), and acetyljujuboside B(4) were isolated from 50% MeOH extracts of seeds of Zizyphus jujuba Mill. var. spinosa Hu ex H.F. Chou (Rhamnaceae), and their effects were studied using isolated rat aortic rings.MethodDried jujube seeds were crushed and extracted with 50% MeOH, and the extracts were concentrated under reduced pressure. Vasorelaxant effects of this extracts were assessed on rat isolated aorta rings. The aorta rings were placed in a well‐oxygenated bath of modified Krebs–Henseleit solution and the mechanical tension was measured isometrically.ResultsThe crude extract was fractionated by chromatographic methods with the guidance of vasorelaxant activity, and four saponins (1~4) were isolated. These compounds were identified using nuclear magnetic resonance (NMR) studies. Compounds 1~4 showed slow relaxation activity against norepinephrine (NE)‐induced contractions of rat aorta with/without endothelium. Treatment with 1~4 did not significantly inhibit NE‐induced vasoconstrictions. Compounds 1~4 inhibited vasoconstriction induced by high‐concentration potassium (60 mM) and NE in the presence of nicardipine but did not affect phorbol 12‐myristate 13‐acetate‐induced vasoconstriction.ConclusionThese results suggest that inhibition of NE‐induced vasoconstriction by 1~4 is due to the inhibition of receptor‐operated Ca2+ channels and voltage‐dependent Ca2+ channels or inhibition of intracellular calcium modulations.
Technological progression associated with monitoring and management of indoor air pollution and associated health risks: A comprehensive review
Authors: Tanveer Shahla , Ahmad Mohammad Imran , Khan Tahmeena 
Published: April 2024

AbstractIndoor air pollution (IAP) is a prevalent issue, and in the absence of any concrete and stringent guidelines, particularly in developing countries the concern becomes graver. Technological strategies like the use of the Internet of Things (IoT) and cloud computing have been explored for real‐time monitoring and these interventions may be investigated to improve indoor air quality (IAQ) and human health. This review article explores the prospects of IoT and smart environments for the improvement of indoor living conditions through automation. Some specific interference like sensors, air pollution simulations and modeling, the concept of smart ventilation, and fuzzy logic controllers (FLC) have been elaborated with pieces of evidence taken from previously published studies in leading indexing databases. Furthermore, some automated health risk assessment tools like the Human exposure model (HEM), Integrated Fuzzy‐stochastic modeling (IFSM), and proximity and interpolation models have also been described. The findings suggested that IoT‐based gadgets require ambient intelligence capabilities for ambient assisted living (AAL). The studies showed that innovations in technology like sensors and modeling techniques may yield crucial information on pollution exposure enabling long‐term and sustainable predictions. However, efficient AAL systems may also face challenges in designing interfaces, usability, and accessibility. Although IoT can aid in mimicking real‐world scenarios, nevertheless its‐micro spatial scale application requires thorough investigation for reliable information extraction.
Wastewater remediation and bioelectricity generation in dual chambered salt bridge microbial fuel cell: A mini‐review
Authors: Iberahim Nur Izzati , Lutpi Nabilah Aminah , Ho Li‐Ngee , Wong Yee‐Shian , Ong Soon‐An , Dahalan Farrah Aini 
Published: April 2024

AbstractThe purpose of this article is to assess the feasibility analysis of microbial fuel cells (MFCs), particularly in the configuration of dual chamber salt bridge microbial fuel cell (DCSB‐MFC), as a promising approach for simultaneous bioelectricity generation and wastewater remediation. The application of a salt bridge presents an economically viable alternative to the use of a proton exchange membrane, which is known for its high cost, in the construction of MFCs. This arrangement has been demonstrated to offer significant benefits in terms of enhancing the performance of new elements and evaluating operational parameters. However, it also encounters issues related to the total internal resistance (Rint) of the MFCs as well as power density (P). In addition, it has been found that traditional packing materials such activated carbon and gravel demonstrate poor permeability, internal resistance, and slow biofilm growth. Furthermore, there is a necessity to search for electrodes that possess high resistance to corrosion and are cost‐effective to achieve optimal bioelectricity generation. Therefore, this article aims to emphasize the research areas that require attention. By addressing these areas, the actual implementation of this configuration can be brought closer to practical implementation.
Facile synthesis and grafting of N2O2‐Cu(II) Schiff base complex onto graphene oxide surface: Aspects of its antimicrobial, anticancer, antiCOVID‐19 and photodegradation of methylene blue
Authors: Abdel‐Rahman Laila H. , Shehata Mohamed R. , Ahmed Ebtehal Abdel‐Hameed , Mohammed Khaled M. H. , Nafady Ayman 
Published: April 2024

AbstractIn this study, a facile synthesis and grafting method is reported for tetradentate Cu(II) Schiff base complex onto the surface of graphene oxide (GO). The Schiff base Cu‐complex was synthesized through the condensation reaction between 2,3‐diamino pyridine and 2‐hydroxy‐1‐naphthaldehyde, followed by the addition of Cu(II) ion to afford N2O2‐Cu(II) complex. The GO was prepared through a modified Hummers’ method and characterized using various spectroscopic and microscopic techniques. The Schiff base Cu‐complex was then grafted onto the surface of GO via a simple solution‐phase reaction, resulting in the formation of N2O2‐Cu(II) Schiff base/GO composite. The fabricated composite was characterized using FTIR spectroscopy, UV–vis, X‐ray diffraction (XRD), and scanning electron microscopy (SEM). Importantly, the prepared N2O2‐Cu(II) Schiff base complex exhibited excellent DNA interaction as well as efficient antimicrobial and anticancer activities. Additionally, it demonstrated potent anticancer activity against hepatocellular carcinoma cells (HepG‐2), and colon cancer cells (HCT‐116) and exhibited promising activity against the COVID‐19 receptor (PDB ID: 6LU7) along with the human DNA receptor (PDB ID: 1BNA). Furthermore, this fabricated heterogeneous catalyst showed enhanced photodegradation of MB with ≈92% conversion and four times recyclability. The overall results suggest that the Cu(II) Schiff base/GO composite has potential applications in various medical and environmental fields, including photodegradation/elimination of harmful organic dyes for water treatment applications.
Physicochemical properties and biological efficacy of 30 DYRK2 Inhibitors for the treatment of prostate cancer
Authors: Joshi Sravani , Srivastava Ruby 
Published: April 2024

AbstractProstate cancer is the most common cancer among men which has major diagnosis in the United States in 2017. Among DYRK class II members, dual specificity tyrosine phosphorylation‐regulated kinase 2 (DYRK2) is the functional target for prostate cancer treatment. Studies show that subfamilies of DYRKs are also capable to phosphorylate (tyrosine, serine, and threonine) residues, yet little research has been carried out for its inhibitors. In this article, conceptual density theory is used to estimate the physicochemical properties of 30 experimentally synthesized inhibitors targeting DYRK2. The HOMO–LUMO gap showed low reactivity and high chemical activity for the inhibitors. The biological efficacy of these 30 inhibitors is predicted by bioavailability, mutagenicity, and cardiotoxicity measures. The inhibitors showed low toxicity and no blood brain barrier permeability. Results indicated that the physiological actions of these inhibitors involve multiple target interactions. Since the experimental results of the DYRK2 protein showed great water solubility, favorable safety properties, and potential anti‐prostate cancer activities for ligand 24, docking and molecular dynamics simulations from the Galaxy webserver using Gromacs open‐source tools are also performed for (DYRK2‐24) complex (PDB: 7EJV). (DYRK2‐24) showed strong binding affinity and noncovalent interactions.
Within‐field soil moisture variability and time‐invariant spatial structures of agricultural fields in the US Midwest
Authors: Yang Yi , Peng Bin , Guan Kaiyu , Pan Ming , Franz Trenton. E. , Cosh Michael H. , Bernacchi Carl J. 
Published: April 2024

AbstractUnderstanding soil moisture variability and estimating high‐resolution soil moisture at subfield to field scales is critical for agricultural research and applications. However, systematic investigation of subfield scale soil moisture variability over cropland is still lacking from both measurement and satellite remote sensing. In this study, we aim to investigate (1) the characteristics of within‐field soil moisture distribution over typical cropland in the US Midwest and (2) the capabilities of satellite remote sensing in capturing the spatiotemporal variabilities of soil moisture at subfield scale. Specifically, we conducted soil moisture field experiments in three typical commercial agricultural fields (∼85 acres per field) in central Illinois, representing typical commercial farmlands in the US Midwest, and compared the soil moisture measurements with satellite remote sensing data from optical and active microwave sensors. In each field, dense soil moisture samples (spaced at 50–60 m) were obtained for two dry down events in May and July 2021, and multiple long‐term soil moisture stations were installed. We found prominent time‐invariant spatial structures of soil moisture at within‐field scales both during the dry down period and over longer time scales, and the stability is minimally affected by plant water use during the growing season. Comparing the field campaign measurements with satellite remote sensing data, we found that surface reflectance of shortwave infrared bands, such as SWIR1 (1610 nm) from Sentinel‐2, can capture relative surface soil moisture patterns at within‐field scales, but their relationships with soil moisture are field specific. These findings and the improved understanding of within‐field soil moisture dynamics could potentially help future research on high‐resolution soil moisture estimation with multi‐source remote sensing data.
Vulnerability and Leaving No One Behind in Research: The Recommendations
Authors: Schroeder Doris , Chatfield Kate , Chennells Roger , Partington Hazel , Kimani Joshua , Thomson Gillian , Odhiambo Joyce Adhiambo , Snyders Leana , Louw Collin 
Published: April 2024

AbstractThis concluding chapter summarises how we challenged the protection-inclusion dilemma in order to avoid leaving people behind in research unnecessarily. The fact remains that individuals from highly impoverished, stigmatised groups in lower-income settings face a high likelihood of being harmed and exploited in research. However, excluding them from research is not the answer and can also be seen as a patronising interference in the lives of people who might benefit from research and might welcome long-term relationships of trust with researchers. Achieving long-term relationships of trust requires research methods that strive to be minimally burdensome and minimally risky. In the context of working with the South African San and the Nairobi sex workers, this means that we had to avoid all personal data collection. It also required community involvement at all stages of the research. A key consideration, often lacking from the wider literature, is how community researchers are identified, trained and supported. In our work, this involved trusted community members leading the training, and the use of storytelling, humour and Socratic methods to encourage reflexivity, compassion and sensitivity. Notable findings generated from our work include that ‘vulnerability’ is not lost in translation, even though the English term is not readily translatable into relevant other languages, or where the main stressors—such as the stigmatisation, discrimination, marginalisation and abuse besetting the sex worker community—cannot simply be subsumed under “vulnerability”, because they involve specific individual actors who bring about hardship. Our work identifies an approach for leaving no one behind in research that can stimulate a deeper understanding of how equitable research partnerships with highly marginalised groups can be achieved.
Einführung: Wie Fab Cities zu einer nachhaltigen Entwicklung beitragen
Authors: Moritz Manuel , Redlich Tobias , Buxbaum-Conradi Sonja 
Published: April 2024

ZusammenfassungUnsere weltweit verteilten hocheffizienten Produktionsnetzwerke und Lieferketten werden durch multiple Krisen in Frage gestellt. Neben rein ökonomischen Aspekten wird zunehmend auch die ökologische und soziale Nachhaltigkeit unserer Produktionsweise in die Zielfunktion einbezogen. Das Fab City-Konzept, wonach Wissen, Designs und Dokumentationen zu physischen Produkten weltweit in der digitalen Sphäre in kollaborativer Weise entstehen und zirkulieren, Materialien, Komponenten und Rohstoffe hingegen auf lokaler Ebene in möglichst geschlossenen Stoffkreisläufen verbleiben, bietet in diesem Zusammenhang große Potenziale zur Förderung der Transformation hin zu einer nachhaltigen Entwicklung und Produktionsweise. Die lokale und zugleich globale Perspektive sowie die unterschiedlichen Ebenen (digital/physisch) eines entsprechenden offenen und partizipativen Wertschöpfungssystems erfordern eine interdisziplinäre Herangehensweise bei der Analyse und Gestaltung desselben. Das vorliegende Werk gibt einen Überblick über aktuelle Forschungsergebnisse und offene Fragen.