bluuebunny/crossref_metadata_2025_split huggingface dataset:
Intrinsic Activity Identification of Noble Metal Single‐Sites for Electrocatalytic Chlorine Evolution
Authors: Quan Li , Zhao Xin , Yang Li‐Ming , You Bo , Xia Bao Yu 
Published: September 2024

AbstractSingle‐atom catalysts with maximal atom‐utilization have emerged as promising alternatives for chlorine evolution reaction (CER) toward valuable Cl2 production. However, understanding their intrinsic CER activity has so far been plagued due to the lack of well‐defined atomic structure controlling. Herein, we prepare and identify a series of atomically dispersed noble metals (e.g., Pt, Ir, Ru) in nitrogen‐doped nanocarbons (M1−N−C) with an identical M−N4 moiety, which allows objective activity evaluation. Electrochemical experiments, operando Raman spectroscopy, and quasi‐in situ electron paramagnetic resonance spectroscopy analyses collectively reveal that all the three M1−N−C proceed the CER via a direct Cl‐mediated Vomer‐Heyrovský mechanism with reactivity following the trend of Pt1−N−C>Ir1−N−C>Ru1−N−C. Density functional theory (DFT) calculations reveal that this activity trend is governed by the binding strength of Cl*−Cl intermediate (ΔGCl*−Cl) on M−N4 sites (Pt<Ir<Ru) featuring distinct d‐band centers, providing a reliable thermodynamic descriptor for rational design of single metal sites toward Cl2 electrosynthesis.
Synthesis of Non‐canonical Tryptophan Variants via Rh‐catalyzed C−H Functionalization of Anilines
Authors: Huang Jonathan Z. , Ying Vanessa Y. , Seyedsayamdost Mohammad R. 
Published: September 2024

AbstractTryptophan and its non‐canonical variants play critical roles in pharmaceutical molecules and various enzymes. Facile access to this privileged class of amino acids from readily available building blocks remains a long‐standing challenge. Here, we report a regioselective synthesis of non‐canonical tryptophans bearing C4−C7 substituents via Rh‐catalyzed annulation between structurally diverse tert‐butyloxycarbonyl (Boc)‐protected anilines and alkynyl chlorides readily prepared from amino acid building blocks. This transformation harnesses Boc‐directed C−H metalation and demetalation to afford a wide range of C2‐unsubstituted indole products in a redox‐neutral fashion. This umpolung approach compared to the classic Larock indole synthesis offers a novel mechanism for heteroarene annulation and will be useful for the synthesis of natural products and drug molecules containing non‐canonical tryptophan residues in a highly regioselective manner.
Zincophilic Sites Enriched Hydrogen‐Bonded Organic Framework as Multifunctional Regulating Interfacial Layers for Stable Zinc Metal Batteries
Authors: Ding Jie , He Jiajing , Chen Ling , Sun Yi , Xu Yi , Lv Li‐Ping , Wang Yong 
Published: September 2024

AbstractTo construct an efficient regulating layer for Zn anodes that can simultaneously address the issues of dendritic growth and side reactions is highly demanded for stable zinc metal batteries (ZMBs). Herein, we fabricate a hydrogen‐bonded organic framework (HOF) enriched with zincophilic sites as a multifunctional layer to regulate Zn anodes with controlled spatial ion flux and stable interfacial chemistry (MA‐BTA@Zn). The framework with abundant H‐bonds helps capture H2O and remove the solvated shells on [Zn(H2O)6]2+, leading to suppressed side reactions. The HOF layer also helps form electrolyte‐philic surfaces and expose Zn (002) crystal planes which benefit for rapid conduction and uniform deposition of Zn2+, and weakened sides reactions. Additionally, the electrochemically active zincophilic sites (C=O, −NH2 and triazine groups) favor the targeted guidance and penetration of Zn2+ and provide advantageous sites for uniform Zn deposition. High Young's modulus of the HOF layer further contributes to a high interfacial flexibility and stability against Zn plating‐associated stress. The MA‐BTA@Zn symmetric cells thereby obtain a substantially extended battery life over 1000 h at 4 mA cm−2. The MA‐BTA@Zn||Cu half‐cell demonstrates a highly reversible Zn stripping/plating process over 1500 cycles with impressive average Coulombic efficiency (CE) of 99.5 % at 10 mA cm−2.
A Tandem Catalysis for Isoindolinone Synthesis over Single‐Atom Pd/TiO2 Catalyst
Authors: Xie Jin , Cheng Jianian , Peng Junbao , Zhang Jieyun , Wu Xiaojing , Zhang Ruihui , Li Zelong , Li Can 
Published: September 2024

AbstractDeveloping an efficient strategy to replace the conventional synthesis method for producing isoindolinone (IIO) scaffold, a crucial structural motif for constructing pharmaceutical molecules, remains to be a great challenge. Herein, a single‐atom Pd/TiO2 tandem catalysis has been developed for the IIO scaffold synthesis by using readily available phthalic anhydride (PA), ammonia, and H2. The single‐atom Pd/TiO2 catalyst demonstrates superior catalytic performance, achieving a PA conversion of 99 %, an IIO selectivity of 91 %, and a turnover frequency (TOF) up to 4807 h−1. This exceptional performance can be attributed to the tandem catalysis between TiO2 support and single‐atom Pd. The TiO2 efficiently catalyzes the conversion of PA with ammonia to form phthalimide (PAM), subsequently transformed into IIO over TiO2 through the reaction of PAM with NH3 and the spillover hydrogen species derived from single‐atom Pd. Notably, NH3 functions not only as a reactant but also as a promoter to accelerate the reduction of amides combined with the Pd/TiO2 catalyst. This tandem catalysis of a single‐atom Pd/TiO2 catalyst provides a promising strategy for the synthesis of the crucial IIO platform molecules.
A Urease‐Based pH Photoswitch: A General Route to Light‐to‐pH Transduction
Authors: Ivanov Nikita M. , Slivkov Alexandar I. , Huck Wilhelm T. S. 
Published: September 2024

AbstractNew approaches for the integration of chemical and physical stimuli to control the dynamics of artificial enzymatic reaction networks (ERNs) are needed. Here, we present a general approach to convert a light stimulus into a time‐programmed pH response. We developed and characterized a panel of photoswitchable inhibitors of urease. Urease activity, now regulated by light via the photoinhibitors, leads to an increase in pH upon hydrolysis of urea into ammonia. Careful choice of characteristics of light, and concentrations of enzyme, substrate, and photoinhibitor, allowed us to control the timing of the pH transition. Furthermore, as all enzymes have an activity–pH profile, the urease photoinhibitor system can be used to regulate the activities of other enzymes in small reaction networks.
Reduction Polymerization of CO2 with Phenylene Silanes Catalyzed by Single Component B(C6F5)3
Authors: He Wenhao , Li Bingwen , Li Yuxuan , Liu Xinli , Cui Dongmei 
Published: September 2024

AbstractCO2 is an abundant C1 resource but a green‐house gas and chemically inert. Thus, its utilization has been a promising but challenging project. Herein, we report the unprecedented polymerization of CO2 and C6H4(SiMe2H)2 using B(C6F5)3 alone under mild conditions to give poly(silphenylene siloxane) accompanied by releasing CH4. The copolymerization can be extended to comonomers of phenylene silanes bearing functional groups. Moreover, it combines with Piers‐Rubinsztajn reaction to establish a tandem polymerization system to achieve super thermal resistant poly(siloxane‐co‐silphenylene siloxane)s. Density functional theory reveals that B(C6F5)3 is activated by silanes to form free HB(C6F5)2, which is the true active species for CO2 reducing to borylformate, the rate controlling step of the polymerization procedure. The subsequent multiple reductions of borylformate to CH4 and the step‐growth to poly(silphenylene siloxane)s can be fulfilled by both B(C6F5)3 and HB(C6F5)2, and the former shows a slightly higher activity. This work opens a new avenue of utilizing CO2 to fabricate polysiloxanes that is unable to access using current manners.
Cobalt‐Potassium Synergistic Modification Effects on Fe‐Based Catalysts for CO2 Hydrogenation to Low‐Carbon Olefins
Authors: Jia Yi Jing , Tao Jin Quan , Liu Hao Ran , Huang Wen Bin , Yao Rongpeng , Niu Miaomiao , Li Rongrong , Wei Qiang , Zhou Ya Song 
Published: September 2024

ABSTRACTTo enhance the CO2 hydrogenation activity and low‐carbon olefin selectivity of Fe‐based catalysts, a strategy involving the use of metal promoters to modulate the structure of active metal centers in catalyst preparation was proposed. The incipient wetness impregnation method was used to introduce modifying agents K and/or Co into the Fe/Al2O3 catalyst. Characterization techniques such as XRD, BET, SEM, HRTEM, H2‐TPR, XPS, CO2‐TPD, NH3‐TPD, and TG were employed to investigate the effects of the modifying agents on the dispersion, reducibility, electronic properties, and acid–base properties of active metal species. Furthermore, the influence of K and Co modification on the CO2 hydrogenation activity and low‐carbon olefin selectivity of Fe/Al2O3 catalysts was explored. The results revealed that the introduction of K generated more basic sites and electron‐rich active metal centers in the catalyst, facilitating the adsorption and activation of CO2, while suppressing the hydrogenation of olefins and the formation of methane, thus improving the selectivity towards low‐carbon olefins. Co promoter facilitated the dispersion of Fe species, exposing more active sites and enhancing the FTS reaction activity, leading to more CO being converted into C2+ hydrocarbon products. Under the synergistic effect of K and Co, the CO2 conversion activity of the Fe‐based catalyst significantly increased, achieving a CO2 conversion rate of 37%, while the selectivity towards C2‐C4= increased to 31.9%.
Repurposing antiparasitic N,N′‐aliphatic diamine derivatives as promising antimycobacterial agents
Authors: Recio‐Balsells Alejandro I. , Carlucci Renzo , Giovannuzzi Simone , Carta Fabrizio , Supuran Claudiu T. , Tekwani Babu L. , Morbidoni Héctor R. , Labadie Guillermo R. 
Published: September 2024

AbstractIn previous studies, we demonstrated the potent activity of a library of 25 N,N′‐disubstituted diamines (NNDDA) toward Trypanosomatid and Apicomplexa parasites. Considering the structure similarity between this collection and SQ109, an antituberculosis compound, and its compelling antiparasitic properties, we aimed to repurpose this library for tuberculosis treatment. We assayed this collection against Mycobacterium tuberculosis H37Rv and M. avium, obtaining several compounds with MIC values below 10 µM. The most active analogs were also evaluated against M. smegmatis, a non‐pathogenic species, and the non‐tuberculosis mycobacteria M. abscessus, M. kansasii, and M. fortuitum. 3c stands out as the lead mycobacterial compound of the collection, with potent activity against M. tuberculosis (minimal inhibitory concentration [MIC] = 3.4 µM) and moderate activity against M. smegmatis, M. kansasii, and M. fortuitum (all with MIC values of 26.8 µM). To unravel the mechanism of action, we employed the web‐based platform Polypharmacology Browser 2 (PPB2), obtaining carbonic anhydrases as potential drug targets. Nevertheless, none of the compounds displayed experimental inhibition. In summary, our study confirms the validity of the repurposing approach and underscores the antimycobacterial potential of NNDDA compounds, especially the analog 3c, setting a stepping stone for further studies.
Metal Halide Perovskites for Photocatalysis: Performance and Mechanistic Studies
Authors: Thanetchaiyakup Adisak , Sadek Mansour , Bati Gabor , Xiao Yonghao , Wang Xingyu , Yang Jingcheng , Liu Zhenpeng , Wang Shun‐Yi , Soo Han Sen 
Published: September 2024

AbstractMetal halide perovskites, both lead‐based and lead‐free variants, have emerged as highly versatile materials with widespread applications across various fields, including photovoltaics, optoelectronics, and photocatalysis. This review provides a succinct overview of the recent advancements in the utilization of lead and lead‐free halide perovskites specifically in photocatalysis. We explore the diverse range of photocatalytic reactions enabled by metal halide perovskites, including organic transformations, carbon dioxide reduction, pollutant degradation, and hydrogen production. We highlight key developments, mechanistic insights, and challenges in the field, offering our perspectives on the future research directions and potential applications. By summarizing recent findings from the literature, this review aims to provide a timely resource for researchers interested in harnessing the full potential of metal halide perovskites for sustainable and efficient photocatalytic processes.
MnO Modified Porous Carbon with Improved Adsorption Capability and Promoted Redox Kinetics in Lithium‐Sulfur Batteries
Authors: Liang Chen , Xue Jiangyan , Wang Zhongkai , Xu Jingjing , Wu Xiaodong 
Published: September 2024

AbstractLithium‐sulfur (Li−S) batteries are recognized as one of the most promising next‐generation battery systems. However, the severe shuttle effect poses a crucial challenge for its large scale application. Herein, through simple freeze‐drying and subsequently annealing, the MnO was utilized to modify porous carbon and thereby form stable bond order toward lithium polysulfides (LiPSs), thus inhibiting the shuttle effect. Besides, the MnO nanoparticles can increase the reaction sites, accelerate the kinetic conversion of LiPSs, facilitate the formation and decomposition of Li2S during discharging and charging. Benefit from the merits of MnO mentioned above together with the physical confinement derived from porous carbon, the Li−S battery assembled with S@MnO−C cathode delivers excellent performance both in rate capacity and long‐cycling, with a high capacity of 555 mAh g−1 after 200 cycles at 0.3 C. This work broadens the potential and enlightens the strategy for designing efficient cathodes toward Li−S sulfur batteries.
Climate transition risk and enterprise default probability
Authors: Sun Haibo , He Shuguang , Cheng Nan , Liu Zhonglu 
Published: September 2024

AbstractPreventing and controlling the risk of enterprise default is an important way to maintain financial stability. When mitigating and adapting to climate change, it is important to study whether climate transition risk affects the probability of enterprise default. This article systematically analyzes data for Chinese‐listed companies from 2000 to 2019 and finds that climate transition risk significantly increases enterprise default probability (EDF). In addition, pilot carbon emission trading schemes and national carbon emission trading increase this effect. Financing constraints and profitability act as transmission channels; the transmission path, in turn, is influenced by the enterprise environment, social, and governance (ESG) factors and executive compensation. Excellent enterprise ESG performance can lower the positive impact of climate transition risk on EDF. However, higher executive compensation has the opposite effect: high compensation is associated with higher risk. When considering different business types, climate transition risk is more likely to increase the default probability of small assets or non‐state‐owned enterprises. This study helps describe the internal relationship between climate transition risk and EDF, and provides insights to better prevent and address the problem of enterprise debt default caused by climate transition risk.
Synthetic Strategies Towards the Generation of Penicillin‐Containing Hybrids in the Search for Anticancer Activity
Authors: Martiren Nadia L. , Bajicoff Sofia , Bellizzi Yanina , Blank Viviana C. , Roguin Leonor P. , Cornier Patricia G. , Mata Ernesto G. , Delpiccolo Carina M. L. 
Published: September 2024

AbstractAn extended library of hybrids that combined a penicillin derivative with a peptoid moiety was designed and synthetized using either a solid‐phase or a mixed solid‐phase/solution‐phase strategy. The library was further evaluated for antiproliferative activity. While none of the different synthesized compounds showed significant cytotoxicity against a normal cell line, tumor cell results drew several conclusions, when comparing with our reference, the highly active triazolylpeptidyl penicillin derivative, TAF7f. Thus, when the 1,2,3‐triazole group was exchanged by its “retro‐inverse” analogue, no change was noted in the activity of the hybrids; however, better performance was generally obtained if the triazole is replaced by a glycine moiety. Additionally, the absence of hydrogen bond donor groups decreased the compounds activity, which could explain that, in general, this set of derivatives were less active than their peptide‐containing analogues. From this study, is indisputable that, regardless of the type of chain (peptide, peptoid or mixture) attached to penicillin, an isobutyl side chain placed in the position closest to penicillin and a benzyl in the next position are determinant for the activity.
The new rehabilitation definition for research purposes could improve rehabilitation description in Cochrane Systematic Reviews
Authors: Battel Irene , Arienti Chiara , Levack William , Kiekens Carlotte , Negrini Stefano 
Published: September 2024

AbstractIntroductionIn 2022, Cochrane Rehabilitation developed a new definition of rehabilitation for research purposes with 80 global stakeholders, aiming to support and improve the production and reporting of primary and evidence‐synthesis rehabilitation studies.Objective

To compare how Cochrane Systematic Review (CSR) authors describe rehabilitation interventions against criteria derived from the new rehabilitation definition.
To assess limitations or gaps in the rehabilitation definition.MethodsWe analysed a sample of 124 randomly selected CSRs tagged in the Cochrane Rehabilitation database. We converted the Cochrane Rehabilitation definition for research purposes into a set of 13 criteria grouped according to the four PICO elements and searched for the corresponding key elements in each CSR. We verified if and where in the review these elements were present. Two reviewers rated each CSR, resolving disagreements with a third author when needed. We analysed the findings using descriptive statistics.ResultsEight (6.5%) of 124 CSRs met all rehabilitation definition criteria. These were CSRs that investigated the effects of complex rehabilitation interventions. Three (2.4%) CSRs did not meet any PICO elements. Overall, the “Intervention‐General” element and disability criterion had the highest prevalence of absent and unclear reporting, while the “Intervention‐Specific” and “Outcome” elements were most frequently reported, albeit not in the “Description of the intervention” section of the review.DiscussionThis study showed that the key elements of the new rehabilitation definition are almost always reported in publications identified as rehabilitation reviews but not always consistently or clearly. The disability criterion was frequently unreported, given that the main aim of rehabilitation is reducing disability. Also, the main elements of rehabilitation were frequently not reported. We did not find important gaps in the new definition. All elements of the new definition should be considered when writing review protocols and designing strategies and tools on rehabilitation topics.
Bridging With Low‐Molecular‐Weight Heparin Versus Antiplatelet Therapy in Patients Undergoing Noncardiac Surgery After Percutaneous Coronary Intervention: A Comprehensive Review
Authors: Iqbal Syed Javaid , Baloch Zulfiqar Qutrio , Malik Jahanzeb , Bhimani Nikeeta , Mehmoodi Amin , Gupta Vishal 
Published: September 2024

ABSTRACTBackgroundThis review article discussed the use of bridging therapy with low‐molecular‐weight heparin (LMWH) in patients who undergo noncardiac surgery (NCS) after percutaneous coronary intervention (PCI).HypothesesPatients who undergo PCI are at an increased risk of thrombotic events due to their underlying cardiovascular disease. However, many of these patients may require NCS at some point in their lives, which poses a significant challenge for clinicians as they balance the risk of thrombotic events against the risk of bleeding associated with antithrombotic therapy.ResultsThis review evaluates the current evidence on the use of bridging therapy with LMWH in patients undergoing NCS after PCI, focusing on outcomes related to the efficacy and safety of antithrombotic therapy. The article also discusses the limitations of the current evidence and highlights areas where further research is needed to optimize the management of antithrombotic therapy in this patient population.ConclusionThe goal of this review was to provide clinicians with a comprehensive summary of the available evidence to guide clinical decision‐making and improve patient outcomes.
Size and Morphology Dependent Activity of Cu Clusters for CO2 Activation and Reduction: A First Principles Investigation
Authors: Amin Seerat , Krishnamurty Sailaja , Ahmad Dar Manzoor , Joshi Krati 
Published: September 2024

AbstractVarious Cu‐based materials in diverse forms have been investigated as efficient catalysts for electrochemical reduction of CO2; however, they suffer from issues such as higher over potential and poor selectivity. The activity and selectivity of CO2 electro reduction have been shown to change significantly when the surface morphology (steps, kinks, and edges) of these catalysts is altered. In light of this, size and morphology dependent activity of selected copper clusters, Cun (n=2–20) have been evaluated for the activation and reduction of CO2 molecule. The phase‐space of these copper clusters is rich in conformations of distinct morphologies starting from planar, 2D geometries to prolate‐shaped geometries and also high‐symmetry structures. The binding efficiency and the activation of CO2 are highest for medium sized clusters (n=9–17) with prolate‐morphologies as compared to small or larger sized CunCO2 clusters that are existing mainly as planar (triangular, tetragonal etc.) or highly‐symmetric geometries (icosahedron, capped‐icosahedron etc.), respectively. The best performing (prolate‐shaped) CunCO2 conformations are quite fluxional and also they are thermally stable, as demonstrated by the molecular dynamics simulations. Furthermore, on these CunCO2 conformations, the step‐by‐step hydrogenation pathways of CO2 to produce value‐added products like methanol, formic acid, and methane are exceptionally favorable and energy‐efficient.
Life Cycle of LiFePO4 Batteries: Production, Recycling, and Market Trends
Authors: Rostami Hossein , Valio Johanna , Tynjälä Pekka , Lassi Ulla , Suominen Pekka 
Published: September 2024

AbstractSignificant attention has focused on olivine‐structured LiFePO4 (LFP) as a promising cathode active material (CAM) for lithium‐ion batteries. This iron‐based compound offers advantages over commonly used Co and Ni due to its lower toxicity abundance, and cost‐effectiveness. Despite its current commercial use in energy storage technology, there remains a need for cost‐effective production methods to create electrochemically active LiFePO4. Consequently, there is ongoing interest in developing innovative approaches for LiFePO4 production. While LFP batteries exhibit significant thermal stability, cycling performance, and environmental benefits, their growing adoption has increased battery disposal rates. Improper disposal practices for waste LFP batteries result in environmental degradation and the depletion of valuable resources. This review comprehensively examines diverse synthesis approaches for generating LFP powders, encompassing conventional methodologies alongside novel procedures. Furthermore, it conducts an in‐depth assessment of the methodologies employed in recycling waste LFP batteries. Moreover, it emphasizes the importance of LFP cathode recycling and investigates pretreatment techniques to enhance understanding. Additionally, it provides valuable insights into the recycling process of used LFP batteries, aiming to raise awareness regarding the market for retired LFP batteries and advocate for the enduring sustainability of lithium‐ion batteries.