bluuebunny/crossref_metadata_2025_split huggingface dataset:
First‐Principles Density Functional Theory and Machine Learning Technique for the Prediction of Water Adsorption Site on PtPd‐Based High‐Entropy‐Alloy Catalysts
Authors: Rittiruam Meena , Setasuban Sorawee , Noppakhun Jakapob , Saelee Tinnakorn , Ektarawong Annop , Aumnongpho Nuttanon , Boonchuay Suphawich , Khajondetchairit Patcharaporn , Praserthdam Supareak , Alling Björn , Praserthdam Piyasan 
Published: February 2023

AbstractThe water‐gas shift reaction (WGSR) is employed in industry to obtain high‐purity H2 from syngas, where H2O adsorption is an important step that controls H2O dissociation in WGSR. Therefore, exploring catalysts exhibiting strong H2O adsorption energy (Eads) is crucial. Also, high‐entropy alloys (HEA) are promising materials utilized as catalysts, including in WGSR. The PtPd‐based HEA catalysts are explored via density functional theory (DFT) and Gaussian process regression. The input features are based on the microstructure data and electronic properties: d‐band center (εd) and Bader net atomic charge (δ). The DFT calculation reveals that the εd and δ of each active site of all HEA surfaces are broadly scattered, indicating that the electronic properties of each atom on HEA are non‐uniform and influenced by neighboring atoms. The strong H2O‐active‐site interaction determined by a highly negative Eads is used as a criterion to explore good PtPd‐based WGSR catalyst candidates. As a result, the potential candidates are found to have Co, Ru, and Fe as an H2O adsorption site with Ag as a neighboring atom, that is, PtPdRhAgCo, PtPdRuAgCo, PtPdRhAgFe, and PtPdRuAgFe.
Homogeneous Metastable Hexagonal Phase Iridium Enhances Hydrogen Evolution Catalysis
Authors: Geng Shize , Ji Yujin , Su Jiaqi , Hu Zhiwei , Fang Miaomiao , Wang Dan , Liu Shangheng , Li Ling , Li Youyong , Chen Jin‐Ming , Lee Jyh‐Fu , Huang Xiaoqing , Shao Qi 
Published: February 2023

AbstractCatalytic reactions are surface‐sensitive processes. Fabrication of homogeneous metastable metals can be used to promote phase‐dependent catalytic performance; however, this has been a challenging task. Herein, homogeneous metastable hexagonal close‐packed (hcp) Ir is epitaxially grown onto metastable phase hcp Ni, as demonstrated using spherical aberration electron microscopy. The as‐fabricated metastable hcp Ir exhibits high intrinsic activity for the alkaline hydrogen evolution reaction (HER). In particular, metastable hcp Ir delivers a low overpotential of 17 mV at 10 mA cm−2 and presents a high specific activity of 8.55 mA cm−2 and a high turnover frequency of 38.26 s−1 at −0.07 V versus the reversible hydrogen electrode. Owing to its epitaxially grown structure, metastable hcp Ir is highly stable. Theoretical calculations reveal that metastable hcp Ir promotes H2O adsorption and fast H2O dissociation, which contributes to its remarkable HER activity. Findings can elucidate the crystal phase‐controlled synthesis of advanced noble metal nanomaterials for the fundamental catalytic applications.
Thermoresponsive Hydrogel‐Enabled Thermostatic Photothermal Therapy for Enhanced Healing of Bacteria‐Infected Wounds
Authors: Fu Hao , Xue Ke , Zhang Yongxin , Xiao Minghui , Wu Kaiyu , Shi Linqi , Zhu Chunlei 
Published: February 2023

AbstractPhotothermal therapy (PTT) has emerged as an attractive technique for the treatment of bacterial infections. However, the uncontrolled heat generation in conventional PTT inevitably causes thermal damages to healthy tissues and/or organs. It is thus essential to develop a smart and universal strategy to regulate the photothermal equilibrium temperature to a preset safe threshold. Herein, a thermoresponsive hydrogel‐enabled thermostatic PTT system for enhanced healing of bacteria‐infected wounds is reported. In this system, the near‐infrared (NIR)‐triggered heat generation by photothermal nanomaterials is spontaneously transferred to a thermoresponsive hydrogel with a lower critical solution temperature (LCST), leading to its rapid phase transition by forming considerable light‐scattering centers to block NIR penetration. Such a dynamic and reversible process automatically regulates the photothermal equilibrium temperature to the phase‐transition point of the LCST‐type hydrogel. In contrast to temperature‐uncontrolled conventional PTT with severe thermal damages, the thermoresponsive hydrogel‐enabled thermostatic PTT provides effective protection on healthy tissues and/or organs, which remarkably accelerates wound healing by efficient bacterial eradication. This study establishes a smart, simple and universal PTT platform, holding great promise in the safe and efficient treatment of bacterial skin infections.
Wrinkled Interfaces: Taking Advantage of Anisotropic Wrinkling to Periodically Pattern Polymer Surfaces
Authors: Liu Ning , Sun Qichao , Yang Zhensheng , Shan Linna , Wang Zhiying , Li Hao 
Published: February 2023

AbstractPeriodically patterned surfaces can cause special surface properties and are employed as functional building blocks in many devices, yet remaining challenges in fabrication. Advancements in fabricating structured polymer surfaces for obtaining periodic patterns are accomplished by adopting “top‐down” strategies based on self‐assembly or physico‐chemical growth of atoms, molecules, or particles or “bottom‐up” strategies ranging from traditional micromolding (embossing) or micro/nanoimprinting to novel laser‐induced periodic surface structure, soft lithography, or direct laser interference patterning among others. Thus, technological advances directly promote higher resolution capabilities. Contrasted with the above techniques requiring highly sophisticated tools, surface instabilities taking advantage of the intrinsic properties of polymers induce surface wrinkling in order to fabricate periodically oriented wrinkled patterns. Such abundant and elaborate patterns are obtained as a result of self‐organizing processes that are rather difficult if not impossible to fabricate through conventional patterning techniques. Focusing on oriented wrinkles, this review thoroughly describes the formation mechanisms and fabrication approaches for oriented wrinkles, as well as their fine‐tuning in the wavelength, amplitude, and orientation control. Finally, the major applications in which oriented wrinkled interfaces are already in use or may be prospective in the near future are overviewed.
Boosting the Piezoelectric Sensitivity of Amino Acid Crystals by Mechanical Annealing for the Engineering of Fully Degradable Force Sensors
Authors: Cheng Yuanqi , Xu Juan , Li Lan , Cai Pingqiang , Li Ying , Jiang Qing , Wang Wei , Cao Yi , Xue Bin 
Published: February 2023

AbstractBiodegradable piezoelectric force sensors can be used as implantable medical devices for monitoring physiological pressures of impaired organs or providing essential stimuli for drug delivery and tissue regeneration without the need of additional invasive removal surgery or battery power. However, traditional piezoelectric materials, such as inorganic ceramics and organic polymers, show unsatisfactory degradability, and cytotoxicity. Amino acid crystals are biocompatible and exhibit outstanding piezoelectric properties, but their small crystal size makes it difficult to align the crystals for practical applications. Here, a mechanical‐annealing strategy is reported for engineering all‐organic biodegradable piezoelectric force sensors using natural amino acid crystals as piezoelectric materials. It is shown that the piezoelectric constant of the mechanical‐annealed crystals can reach 12 times that of the single crystal powders. Moreover, mechanical annealing results in flat and smooth surfaces, thus improving the contact of the crystal films with the electrodes and leading to high output voltages of the devices. The packaged force sensors can be used to monitor dynamic motions, including muscle contraction and lung respiration, in vivo for 4 weeks and then gradually degrade without causing obvious inflammation or systemic toxicity. This work provides a way to engineer all‐organic and biodegradable force sensors for potential clinical applications.
Superscalar Phase Boundaries Derived Multiple Active Sites in SnO2/Cu6Sn5/CuO for Tandem Electroreduction of CO2 to Formic Acid
Authors: Shi Yujie , Wang Yijie , Yu Jiayuan , Chen Yuke , Fang Chaoqiong , Jiang Di , Zhang Qinghua , Gu Lin , Yu Xiaowen , Li Xiao , Liu Hong , Zhou Weijia 
Published: February 2023

AbstractThe electrocatalytic CO2 reduction reaction (CO2RR) to fuels driven by electrocatalysts is a viable strategy for efficient utilization of emitted CO2. CO2RR involves multiple‐steps, including adsorption, activation, hydrogenation, etc. At present, copper‐tin alloy catalysts have shown the capability to reduce CO2 to formic acid or formate. However, their poor adsorption and activation capacities for CO2 molecules, as well as the sluggish kinetics in *H supply restrict the proton‐coupled electron transfer processes in the electrocatalytic CO2RR to produce formic acid. In order to solve the above problems, the ultra‐small SnO2/Cu6Sn5/CuO nanocatalysts with superscalar phase boundaries are fabricated by laser sputtering. The introduction of SnO2 enhances the adsorption and activation of CO2, while CuO promotes H2O decomposition and provides abundant *H intermediates, resulting in tandem catalytic sites on the SnO2/Cu6Sn5/CuO composite catalysts and thus leading to excellent CO2RR activity and high selectivity to formic acid. The Faradic efficiency of formic acid (FEHCOOH) at the SnO2/Cu6Sn5/CuO electrode reaches 90.13% along with a high current density of 25.2 mA cm−2 at −0.95 V versus reversible hydrogen electrode. The role of the multiphase boundaries constructed by introduction of oxides is confirmed by in situ infrared spectroscopy and kinetic isotope effects experiments, which is consistent with the design concept.
Accelerated Short Circuiting in Anode‐Free Solid‐State Batteries Driven by Local Lithium Depletion
Authors: Lewis John A. , Sandoval Stephanie E. , Liu Yuhgene , Nelson Douglas Lars , Yoon Sun Geun , Wang Runzi , Zhao Ying , Tian Mengkun , Shevchenko Pavel , Martínez‐Pañeda Emilio , McDowell Matthew T. 
Published: February 2023

Abstract“Anode‐free” solid‐state batteries (SSBs), which have no anode active material, can exhibit extremely high energy density (≈1500 Wh L−1). However, there is a lack of understanding of the lithium plating/stripping mechanisms at initially lithium‐free solid‐state electrolyte (SSE) interfaces because excess lithium metal is often used. Here, it is demonstrated that commercially relevant quantities of lithium (>5 mAh cm−2) can be reliably plated at moderate current densities (1 mA cm−2) using the sulfide SSE Li6PS5Cl. Investigations of lithium plating/stripping mechanisms, in conjunction with cryo‐focused ion beam (FIB) imaging, synchrotron tomography, and phase‐field modeling, reveal that the cycling stability of these cells is fundamentally limited by the nonuniform presence of lithium during stripping. Local lithium depletion causes isolated lithium regions toward the end of stripping, decreasing electrochemically active area and resulting in high local current densities and void formation. This accelerates subsequent filament growth and short circuiting compared to lithium‐excess cells. Despite this degradation mode, it is shown that anode‐free cells exhibit comparable Coulombic efficiency to lithium‐excess cells, and improved resistance to short circuiting is achieved by avoiding local lithium depletion through retention of thicker lithium at the interface. These new insights provide a foundation for engineering future high‐energy anode‐free SSBs.
Progress and development of syngas fermentation processes toward commercial bioethanol production
Authors: Owoade Ademola , Alshami Ali S. , Levin David , Onaizi Sagheer , Malaibari Zuhair O. 
Published: February 2023

AbstractSyngas is created through the thermochemical conversion of biomass using gasification or pyrolysis and from CO‐rich off‐gases obtained from industries such as steel mills. The Wood–Ljungdahl metabolic pathway, or one of its variations, is used by acetogenic bacteria to convert syngas components (CO, H2, and CO2) to alcohols and other compounds. Many factors affect how well syngas is fermented, including the bacteria species used, syngas composition, medium components, bioreactor type, operational parameters used and the gas–liquid mass transfer rate. These parameters impact carbon and electron flow in the bacteria, influencing the distribution, concentration and metabolic end‐product yield, which determines process feasibility. This article focuses on gas composition, microorganisms, gas–liquid mass transfer fermentation strategies, medium design and commercialization activities to develop the syngas fermentation processes. © 2023 Society of Industrial Chemistry and John Wiley & Sons Ltd.
Production of biologically active non‐woven textiles from recycled polyethylene terephthalate
Authors: Alatawi Raedah A. S. , Bukhari Abeer Abdulaziz H. , Al‐Sayed Hanan M. A. , Alenazi Duna A. K. , Alnawmasi Jawza Sh. , Abomuti May Abdullah , U Faridi 
Published: February 2023

AbstractRecently, various studies have focused on the development of multifunctional non‐woven polyethylene terephthalate (PT; polyester) textiles. Herein, we introduce multifunctional non‐woven polyester fabrics by pad dry curing silver nitrate (AgNO3) and aniline monomer into plasma‐pretreated non‐woven PT textile. This creates a nanocomposite layer of silver nanoparticles (AgNPs) and polyaniline (PANi) on the fabric surface. In order to prepare a non‐woven fibrous mat, we applied the melt‐spinning technique on previously shredded recycled PT plastic waste. On the surface of the cloth, PANi was synthesized by REDOX polymerization of aniline. Due to the oxidative polymerization, the silver ions (Ag+) were converted to Ag0NPs. PANi acted as a conductor while AgNPs inhibited the growth of microorganisms. Microwave‐assisted curing with trimethoxyhexadecylsilane (TMHDS) gave PT textiles with superhydrophobic properties. The morphological studies were performed using Fourier‐transform infrared (FTIR) spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM), and energy‐dispersive X‐ray spectroscopy (EDX). The stiffness and breathability of finished non‐woven PT textile materials were analyzed to establish their comfort levels. Both of Escherichia coli and Staphylococcus aureus were used to test the efficacy of the AgNPs‐treated textiles as antimicrobial materials. Moreover, the processed polyester textiles showed excellent electrical conductivity and great ultraviolet‐ray blocking.
A course‐based undergraduate research experience for bioinformatics education in undergraduate students
Authors: Gao Lei , Guo Miao 
Published: February 2023

AbstractWith rapid development of sequencing technology and the continuous accumulation of biological big data, people who are capable of using bioinformatic skills to analyze omics data and work out biological problems are urgently needed in the workforce, which highlights the importance of developing bioinformatics skills early in the undergraduate curriculum. Meanwhile, course‐based undergraduate research experience (CURE) courses have been proved to be an effective teaching format that have many advantages over traditional labs and lectures. Here we introduced an implementation of CURE course of bioinformatics data analysis and visualization for undergraduate students in major of bioinformatics and evaluated the learning outcomes. We were able to address 10 out of 15 core competencies identified by Network for Integrating Bioinformatics into Life Sciences Education. Besides, results evaluated by Laboratory Course Assessment Survey demonstrated the goals of collaboration, discovery and relevance, and iteration were accomplished in our course. Meanwhile, a significant increase in scores of final examinations and a long‐term improvement on students' research ability on bioinformatics data analysis and visualization were also observed. In summary, this CURE course is useful for undergraduate students learning related knowledge and participate in authentic research in the field of bioinformatics.
Comparison of production of bioactive components in Zanthoxylum nitidum taproots from different regions in southern China
Authors: Yang Yang , Li Yanqun , Amoroso Victor , Acma Florfe , Guiang Maria Melanie , Wu Hong 
Published: February 2023

AbstractZanthoxylum nitidum (Roxb.) DC is a traditional Chinese herb from southern China and its 3–4‐year old roots are used in medicine. However, there is a scarcity of studies on the differences in the content of different regions of the roots, as well as comprehensive evaluations of Z. nitidum from the main areas of production in China. This study used ultra performance liquid chromatography, triple quadrupole tandem mass spectrometry, HPLC, and Fourier‐transform infrared spectroscopy to detect and identify the bioactive components from different parts and eight regions of 4‐year‐old roots of Z. nitidum. Our results revealed that the types and quantities of compounds extracted were similar in root bark and root wood, although the amount of alkaloids in the former was substantially higher. The contents of four alkaloids in samples from Guangdong were higher than those in Guangxi Province. Meanwhile, hierarchical cluster analysis and principal component analysis showed that the samples from different regions were effectively identified and evaluated based on alkaloids and other bioactive substances. Our findings have significant implications for Z. nitidum harvesting and usage, as well as for origin identification, quality evaluation, and sensible use of Z. nitidum resources.
Trends in oncological imaging during the COVID‐19 pandemic through the vaccination era
Authors: Cheng Debby , Ghoshal Soham , Zattra Ottavia , Flash Moses , Lang Min , Liu Raymond , Lev Michael H. , Hirsch Joshua A. , Saini Sanjay , Gee Michael S. , Succi Marc D. 
Published: February 2023

AbstractBackgroundThis study examines the impact that the COVID‐19 pandemic has had on computed tomography (CT)‐based oncologic imaging utilization.MethodsWe retrospectively analyzed cancer‐related CT scans during four time periods: pre‐COVID (1/5/20–3/14/20), COVID peak (3/15/20–5/2/20), post‐COVID peak (5/3/20–12/19/20), and vaccination period (12/20/20–10/30/21). We analyzed CTs by imaging indication, setting, and hospital type. Using percentage decrease computation and Student's t‐test, we calculated the change in mean number of weekly cancer‐related CTs for all periods compared to the baseline pre‐COVID period. This study was performed at a single academic medical center and three affiliated hospitals.ResultsDuring the COVID peak, mean CTs decreased (−43.0%, p < 0.001), with CTs for (1) cancer screening, (2) initial workup, (3) cancer follow‐up, and (4) scheduled surveillance of previously treated cancer dropping by 81.8%, 56.3%, 31.7%, and 45.8%, respectively (p < 0.001). During the post‐COVID peak period, cancer screenings and initial workup CTs did not return to prepandemic imaging volumes (−11.4%, p = 0.028; −20.9%, p = 0.024). The ED saw increases in weekly CTs compared to prepandemic levels (+31.9%, p = 0.008), driven by increases in cancer follow‐up CTs (+56.3%, p < 0.001). In the vaccination period, cancer screening CTs did not recover to baseline (−13.5%, p = 0.002) and initial cancer workup CTs doubled (+100.0%, p < 0.001). The ED experienced increased cancer‐related CTs (+75.9%, p < 0.001), driven by cancer follow‐up CTs (+143.2%, p < 0.001) and initial workups (+46.9%, p = 0.007).Conclusions and relevanceThe pandemic continues to impact cancer care. We observed significant declines in cancer screening CTs through the end of 2021. Concurrently, we observed a 2× increase in initial cancer workup CTs and a 2.4× increase in cancer follow‐up CTs in the ED during the vaccination period, suggesting a boom of new cancers and more cancer examinations associated with emergency level acute care.
New Biocompatible β‐Phosphorylated Linear Nitrones Targeting Mitochondria: Protective Effect in Apoptotic Cells
Authors: Culcasi Marcel , Delehedde Caroline , Esgulian Mathieu , Cassien Mathieu , Chocry Mathieu , Rockenbauer Antal , Pietri Sylvia , Thétiot‐Laurent Sophie 
Published: February 2023

AbstractThe mitochondrion, an essential organelle involved in cellular respiration, energy production, and cell death, is the main cellular source of reactive oxygen species (ROS), including superoxide. Mitochondrial diseases resulting from uncontrolled/excess ROS generation are an emerging public health concern and there is current interest in specific mitochondriotropic probes to get information on in‐situ ROS production. As such, nitrones vectorized by the triphenylphosphonium (TPP) cation have recently drawn attention despite reported cytotoxicity. Herein, we describe the synthesis of 13 low‐toxic derivatives of N‐benzylidene‐1‐diethoxyphosphoryl‐1‐methylethylamine N‐oxide (PPN) alkyl chain‐grafted to a pyridinium, triethylammonium or berberinium lipophilic cation. These nitrones showed in‐vitro superoxide quenching activity and EPR/spin‐trapping efficiency towards biologically relevant free radicals, including superoxide and hydroxyl radicals. Their mitochondrial penetration was confirmed by 31P NMR spectroscopy, and their anti‐apoptotic properties were assessed in Schwann cells treated with hydrogen peroxide. Two pyridinium‐substituted PPNs were identified as potentially better alternatives to TPP nitrones conjugates for studying mitochondrial oxidative damage.
Designing interstitial boron‐doped tunnel‐type vanadium dioxide cathode for enhancing zinc ion storage capability
Authors: Wang Shiwen , Zhang Hang , Zhao Kang , Liu Wenqing , Luo Nairui , Zhao Jianan , Wu Shide , Ding Junwei , Fang Shaoming , Cheng Fangyi 
Published: February 2023

AbstractChemical doping is a powerful method to intrinsically tailor the electrochemical properties of electrode materials. Here, an interstitial boron‐doped tunnel‐type VO2(B) is constructed via a facile hydrothermal method. Various analysis techniques demonstrate that boron resides in the interstitial site of VO2(B) and such interstitial doping can boost the zinc storage kinetics and structural stability of VO2(B) cathode during cycling. Interestingly, we found that the boron doping level has a saturation limit peculiarity as proved by the quantitative analysis. Notably, the 2 at.% boron‐doped VO2(B) shows enhanced zinc ion storage performance with a high storage capacity of 281.7 mAh g−1 at 0.1 A g−1, excellent rate performance of 142.2 mAh g−1 at 20 A g−1, and long cycle stability up to 1000 cycles with the capacity retention of 133.3 mAh g−1 at 5 A g−1. Additionally, the successful preparation of the boron‐doped tunnel‐type α‐MnO2 further indicates that the interstitial boron doping approach is a general strategy, which supplies a new chance to design other types of functional electrode materials for multivalence batteries.