bluuebunny/crossref_metadata_2025_split huggingface dataset:
Machine Learning for Perovskite Solar Cells and Component Materials: Key Technologies and Prospects
Authors: Liu Yiming , Tan Xinyu , Liang Jie , Han Hongwei , Xiang Peng , Yan Wensheng 
Published: February 2023

AbstractData‐driven epoch, the development of machine learning (ML) in materials and device design is an irreversible trend. Its ability and efficiency to handle nonlinear and game‐playing problems is unmatched by traditional simulation computing software and trial‐error experiments. Perovskite solar cells are complex physicochemical devices (systems) that consist of perovskite materials, transport layer materials, and electrodes. Predicting the physicochemical properties and screening the component materials related to perovskite solar cells is the strong point of ML. However, the applications of ML in perovskite solar cells and component materials has only begun to boom in the last two years, so it is necessary to provide a review of the involved ML technologies, the application status, the facing urgent challenges and the development blueprint.
Modified Solid Electrolyte Interphases with Alkali Chloride Additives for Aluminum–Sulfur Batteries with Enhanced Cyclability
Authors: Xu Cheng , Diemant Thomas , Liu Xu , Passerini Stefano 
Published: February 2023

AbstractAluminum–sulfur batteries employing high‐capacity and low‐cost electrode materials, as well as non‐flammable electrolytes, are promising energy storage devices. However, the fast capacity fading due to the shuttle effect of polysulfides limits their further application. Herein, alkaline chlorides, for example, LiCl, NaCl, and KCl are proposed as electrolyte additives for promoting the cyclability of aluminum–sulfur batteries. Using NaCl as a model additive, it is demonstrated that its addition leads to the formation of a thicker, NaxAlyO2‐containing solid electrolyte interphase on the aluminum metal anode (AMA) reducing the deposition of polysulfides. As a result, a specific discharge capacity of 473 mAh g−1 is delivered in an aluminum–sulfur battery with NaCl‐containing electrolyte after 50 dis‐/charge cycles at 100 mA g−1. In contrast, the additive‐free electrolyte only leads to a specific capacity of 313 mAh g−1 after 50 cycles under the same conditions. A similar result is also observed with LiCl and KCl additives. When a KCl‐containing electrolyte is employed, the capacity increases to 496 mA h g−1 can be achieved after 100 cycles at 50 mA g−1. The proposed additive strategy and the insight into the solid electrolyte interphase are beneficial for the further development of long‐life aluminum–sulfur batteries.
Surface Modification Strategy Synthesized CsPbX3 Perovskite Quantum Dots with Excellent Stability and Optical Properties in Water
Authors: Song Shuo , Lv Yuchen , Cao Bingqiang , Wang Wenzhi 
Published: February 2023

AbstractThe poor stability of CsPbX3 (X = Cl, Br, I) perovskite quantum dots (PQDs) in polar solvents such as water, seriously hinders their practical application. Herein, 5‐Bromovaleric acid (BVA) is used to replace oleic acid (OA), the most common surface ligand in CsPbX3 PQDs synthesis. Under the synergic action of oleylamine (OLA), CsPbX3 PQDs with high water stability can be synthesized directly in water. Because the carboxyl ligands provided by BVA, and the long chain amines provided by OLA formed hydrophobic shells on the surface of CsPbBr3 PQDs, the obtained CsPbBr3 PQDs still has high luminescence intensity and photoluminescence quantum yield after being dispersed in water for several days, and the luminescence peak is always maintained at 518 nm. In contrast, the luminescence intensity of CsPbBr3 PQDs synthesized with OA and OLA is <1% of the initial intensity after only 30 min. CsPbCl3 and CsPbI3 PQDs synthesized directly in water by this method also show high water stability. In this study, for the first time the synthesis method of CsPbX3 PQDs with high water stability using BVA/OLA as surface ligands is proposed, which provides an effective way to explore the synthesis of PQDs that can maintain stability in water.
Hydrogen‐Bond Regulation of the Microenvironment of Ni(II)‐Porphyrin Bifunctional Electrocatalysts for Efficient Overall Water Splitting
Authors: Zhang Yanyan , Chen Shengtao , Zhang Yuexing , Li Renjie , Zhao Bing , Peng Tianyou 
Published: February 2023

AbstractAccurately regulating the microenvironment around active sites is an important approach for boosting the overall water splitting performance of bifunctional electrocatalysts, which can drive both the oxygen evolution reaction (OER) and the hydrogen evolution reaction (HER) in the same electrolyte. Herein, pseudo‐pyridine‐substituted Ni(II)‐porphyrins (o‐NiTPyP, m‐NiTPyP, and p‐NiTPyP) with pseudo‐pyridine N‐atoms located at the ortho‐, meta‐, or para‐position are prepared and used as model catalysts for alkaline water splitting. Experimental and theoretical results reveal that the pseudo‐pyridine N‐atom positions can regulate the microenvironment around the active sites and the adsorption free energy of H‐donating substances by affecting the H‐bonding interaction and the NNiN bond angles of active sites, and thus those pseudo‐pyridine‐substituted Ni(II)‐porphyrins deliver better electrocatalytic activity than the Ni(II)‐tetraphenylporphyrin (NiTPP) without pseudo‐pyridine N‐atoms. Among them, m‐NiTPyP on carbon nanotubes delivers the lowest overpotentials of 267 and 138 mV at 10 mA cm−2 for the OER and HER, respectively. Specifically, m‐NiTPyP as bifunctional electrocatalyst in an alkaline electrolyzer requires only 1.62 V to drive efficient overall water splitting at 10 mA cm−2 while remaining durable. This work proposes a new H‐bond‐regulating approach of the microenvironment of electrocatalysts for effectively boosting the overall water splitting activity and deeply understanding its related mechanism.
Self‐Delivery O2‐Ecomonizer to Reverse Antiapoptosis of Hypoxic Tumor for Enhanced Photodynamic Therapy
Authors: Li Yan‐Mei , Zhou Xiang , Li Xin‐Yu , Huang Jia‐Qi , Qiu Zi‐Wen , Kong Ren‐Jiang , Yan Ni , Li Shi‐Ying , Cheng Hong 
Published: February 2023

AbstractOxygen‐dependent photodynamic therapy (PDT) holds unique advantages on tumor treatment by inducing cell apoptosis, but it is often limited owing to the unfavorable tumor microenvironments. In this study, a self‐delivery O2‐ecomonizer (designated as CeTam) is prepared to relieve hypoxia and reverse antiapoptotic pathway for enhanced photodynamic tumor therapy. Based on Chlorin e6 (Ce6) and Tamoxifen (Tam), CeTam is assembled through intermolecular hydrophobic interaction without any vehicles. Nanosized CeTam has an enhanced stability and improved drug delivery efficiency, which prefers to accumulate at tumor tissue for effective cellular uptake. More importantly, CeTam can effectively inhibit mitochondrial respiration to relieve hypoxia and reduce Bcl‐2 expression to reverse antiapoptotic pathway. As a result, this self‐delivery O2‐ecomonizer successfully regulates the unfavorable tumor microenvironments to enhance the PDT efficacy on tumor elimination. Taken together, this work reports a multifunctional nanoplatform by a simple self‐assembly strategy to remedy the deficiencies of PDT on hypoxic tumor treatment, which can advance the development of individualized biomedicine for precise tumor therapy.
Proton Irradiation Effects on the Pyroelectric Properties of P‐Type Bismuth Antimonide/Poly(vinylidene fluoride–trifluoroethylene) Composite Films
Authors: Cai Chuanyang , Zhang Hong , Li Bo , Han Zhijia , Wang Fang , Hou Pengfei , Liu Weishu 
Published: February 2023

AbstractOrganic pyroelectric materials are widely applied as temperature sensors in wearable electronic devices due to their good biocompatibility and stability. Real‐time monitoring of the physiological state of the human body requires pyroelectric materials with a fast response time and large output voltage. In this study, the pyroelectric characteristics of poly(vinylidene fluoride–trifluoroethylene) (P(VDF–TrFE)) films are improved with the use of commercial inorganic P‐type bismuth antimonide (P‐Bi2Te3) fillers. Composite films with 0.2 wt% P‐Bi2Te3 increase the pyroelectric response time and voltage by improving the thermal diffusivity and enhancing the β‐phase content, respectively. Proton irradiation results in further improvement of the pyroelectric response time from 22 to 0.5 s. The proton irradiation‐induced ionization energy loss improves the conductivity of the composite films, thereby enhancing the pyroelectric response time. These results show that P‐Bi2Te3 doping is beneficial for improving the pyroelectric properties of P(VDF–TrFE) and that proton irradiation is an effective method for further improving the response time of inorganic–organic composite films.
Implementing Boolean Logic in Ferroelectric Field‐Effect Transistors
Authors: Tan Yung‐Fang , Chang Kai‐Chun , Tsai Tsung‐Ming , Chang Ting‐Chang , Chen Wen‐Chung , Yeh Yu‐Hsuan , Wu Chung‐Wei , Lin Chao‐Cheng , Sze Simon M. 
Published: February 2023

AbstractA method of using non‐volatile and fast ferroelectric field‐effect transistor (FeFET) devices to realize Boolean logic is proposed. First, the internal states are initialized. Then, the gate and body function as input terminals, which are used to write the states of the device, based on the voltage. Finally, the output signals can be easily read through the drain current. Of the 10 Institute of Electrical and Electronics Engineers (IEEE) standard logic gates, eight can be implemented using the proposed operation method alone and by following the definitions listed herein. Thus, to enable FeFET devices to act as functional logic gates, a simple operating method is proposed, providing substantial contributions to the development of computing in memory. The experimental results provide evidence of the efficacy of this method.
Realization of Zero‐Field Skyrmions in a Magnetic Tunnel Junction
Authors: He Bin , Hu Yue , Zhao Chenbo , Wei Jinwu , Zhang Junwei , Zhang Yu , Cheng Chen , Li Jiahui , Nie Zhuyang , Luo Yanxiang , Zhou Yan , Zhang Shilei , Zeng Zhongming , Peng Yong , Coey John Michael David , Han Xiufeng , Yu Guoqiang 
Published: February 2023

AbstractMagnetic skyrmions are topologically protected noncollinear spin textures, which are regarded as promising information carriers for next‐generation spintronic devices due to their small size and the low current density needed to drive their motion. Stability of skyrmions in zero external magnetic field is important for promoting fundamental studies and device applications. A few zero‐field skyrmion‐hosting materials have been developed, but none of them have been successfully integrated into a magnetic tunnel junction (MTJ), a crucial device for converting skyrmion information into an electrical signal. Here, a zero‐field exchange‐biased skyrmion material is developed and incorporated into an MTJ device. An Ir layer is inserted between the antiferromagnetic and ferromagnetic layers, which plays a crucial role in prohibiting interlayer diffusion under thermal annealing, resulting in simultaneous enhancement of exchange bias and thermal stability. The smallest zero‐field skyrmions have a size of 100 nm at room temperature. The zero‐field skyrmion material is then integrated into a perpendicularly magnetized MTJ, leading to the first demonstration of zero‐field skyrmions in an MTJ, which is an important step toward developing skyrmion‐based spintronic devices.
Efficient Photocatalytic Hydrogen Evolution by Modulating Excitonic Effects in Ni‐Intercalated Covalent Organic Frameworks
Authors: Shen Rongchen , Li Xiuzhi , Qin Chaochao , Zhang Peng , Li Xin 
Published: February 2023

AbstractCovalent organic frameworks (COFs) as appealing platforms have received tremendous interest in the field of photocatalytic H2 evolution owing to their well‐defined structures and tailor‐made function. However, excitonic effects resulting from Coulomb interactions between electron–hole pairs are key rate‐determining processes in photocatalytic hydrogen evolution, which are usually ignored. Thus, it is of profound significance and highly desired, but it is still a challenge, to explore new routes to modulate excitonic dissociation in COFs for boosting photocatalysis. To address this challenge, Ni‐intercalated fluorenone‐based COFs (Ni‐COF‐SCAU‐1) at the imine linkage, are proposed for the first time, and demonstrated to exhibit the enhanced polarization electric field; thus, facilitating the Hall electron mobility and the dissociation of singlet excitons into free charge carriers under photoexcitation to participate in the surface hydrogen evolution reaction. Benefiting from these results, Ni‐COF‐SCAU‐1 displays a hydrogen production rate of 197.46 mmol·g−1 h−1 under visible light irradiation with an apparent quantum efficiency (AQE) up to 43.2% at 420 nm. This work offers an in‐depth understanding of the crucial role of the interlayer atomic interface in improving photocatalytic hydrogen evolution and paves a new way for excitonic regulation in the COFs.
Overview on Theoretical Simulations of Lithium‐Ion Batteries and Their Application to Battery Separators
Authors: Miranda Daniel , Gonçalves Renato , Wuttke Stefan , Costa Carlos M. , Lanceros‐Méndez Senentxu 
Published: February 2023

AbstractFor the proper design and evaluation of next‐generation lithium‐ion batteries, different physical‐chemical scales have to be considered. Taking into account the electrochemical principles and methods that govern the different processes occurring in the battery, the present review describes the main theoretical electrochemical and thermal models that allow simulation of the performance of lithium‐ion batteries, including different materials and components (electrodes and separators) and battery geometries. As the separator plays an essential role in the performance and safety of lithium‐ion batteries, the recent theoretical simulation work for this battery component are shown, with particular emphasis on morphology, dendrite growth, ionic transport, and mechanical properties. Further theoretical simulations and modeling of this battery component are still required for improving performance, taking into consideration varying geometric parameters such as pore size, porosity, and tortuosity as well as the optimization of the lithium diffusion process and ionic conductivity value. Theoretical simulations of battery separators will play an essential role in the new generation of lithium‐ion batteries, allowing the improvement of their performance while reducing experimental probes and time.
Advanced Characterization Techniques for Sulfide‐Based Solid‐State Lithium Batteries
Authors: Nomura Yuki , Yamamoto Kazuo 
Published: February 2023

AbstractSolid‐state lithium batteries with sulfide solid electrolytes have attracted extensive attention as next‐generation secondary batteries with high energy and power densities because sulfide solid electrolytes possess several advantages over liquid electrolytes, such as their nonfluidity, single‐ion conductivity, and low flammability. However, they still face barriers that limit their practical application, such as the (electro)chemical decomposition of solid electrolytes, mechanical degradation at interfaces, dendrite growth of lithium metal, and slow lithium diffusion in active materials. These limitations are dynamic phenomena that occur during charge and discharge reactions. The dynamic behavior inside a battery must be understood to rationally design high‐performance solid‐state lithium batteries. For this purpose, operando and in situ analyses, which analyze devices under working conditions, are promising characterization techniques. This review focuses primarily on the four issues mentioned above for bulk‐type solid‐state lithium batteries with sulfide solid electrolytes. The current status and future prospects of advanced characterization techniques, such as X‐ray photoelectron spectroscopy, time‐of‐flight secondary ion mass spectrometry, transmission electron microscopy, and X‐ray computed tomography, for addressing these issues are reviewed.
Unravelling the Complex Na2CO3 Electrochemical Process in Rechargeable Na‐CO2 Batteries
Authors: Tan Chuan , Wang Aiping , Cao Deqing , Yu Fengjiao , Wu Yuping , He Xiangming , Chen Yuhui 
Published: February 2023

AbstractRechargeable sodium‐carbon dioxide batteries utilize CO2 directly and use abundant and low‐cost sodium instead of lithium. Sodium carbonate is an important discharge product in Na‐CO2 batteries and its oxidative decomposition during charging determines cell performance (i.e., overpotentials and cyclability) but the decomposition mechanism has not been addressed yet. Herein, it is found that Na2CO3 decomposition during the charging process follows a different pathway to lithium carbonate decomposition. It proceeds via a reactive CO3•− intermediate instead of a singlet oxygen intermediate, and thus CO and O2 evolution are not identified during charging. Calculation results show that the OO distance between two adjacent CO3•− in solid Na2CO3 is longer than that in lithium carbonate and thus forming the C2O62− dimer and singlet oxygen is kinetically disfavored in Na2CO3. Surprisingly, the carbon element in Na2CO3 and carbon substrate can exchange via a Na2CO3•C composite after ball milling. By forming the Na2CO3•C composite, carbon can participate in the charging process and be fully oxidized. Therefore, designing a catalyst to encourage the reversible formation/decomposition of Na2CO3•C might be the key to realizing the reversible cycling of Na‐CO2 batteries.
Electrocatalytic Disproportionation of Nitric Oxide Toward Efficient Nitrogen Fixation
Authors: Wu Angjian , Lv Jiabao , Xuan Xiaoxu , Zhang Jinhe , Cao Ang , Wang Mengjie , Wu Xiao‐Yu , Liu Qian , Zhong Yunhao , Sun Wei , Ye Qiulin , Peng Yaqi , Lin Xiaoqing , Qi Zhifu , Zhu Songqiang , Huang Qunxing , Li Xiaodong , Wu Hao Bin , Yan Jianhua 
Published: February 2023

AbstractElectrocatalytic conversion of waste nitric oxide into ammonia is a promising approach to achieve sustainable nitrogen fixation. Herein, a CoNi co‐oxides catalyst is designed for NH3electrosynthesis with the merits of facilitating NO adsorption and reducing the reaction energy barrier. By synergistic coupling with anodic NO oxidation, electrocatalytic disproportionation of NO is first realized to simultaneously synthesize value‐added double nitrogen products (NH3and nitrate) with increased total energy efficiency. Furthermore, decoupled acid–base asymmetric electrolyte design is proposed in a united assembled electrolyzer, enabling a high NH3production rate (26.27 mg h−1cm−2) with unit faradaic efficiency and a remarkable nitrate production rate of 68.41 mg h−1cm−2at the anode. A low cell voltage of 3.58 V is obtained by optimizing ion agglomeration within the membrane to promote the charge‐ion exchange and electrode kinetics. Technoeconomic analysis demonstrates the economic feasibility of recycling waste NO by the electrocatalytic disproportionation strategy.
A closer look at the relationship between concentration, prices, and market power in food retail—A monopolistic competition and differentiated products approach
Authors: Dong Xiao , Balagtas Joseph V. , Byrne Anne T. 
Published: February 2023

AbstractThis article examines the determinants and impacts of rising market concentration in food retail. We argue that the differentiated nature of food retail complicates the common assumption that rising market concentration is evidence of growing market power and rising prices. We provide a theoretical explanation for rising market concentration but relatively unchanging market power and prices. We also provide empirical data on prices, gross margins, profit margins, and demand elasticities to support our hypothesis that rising fixed costs have been the main driver of rising market concentration with little impact on market power and prices.
An evaluation on the effects of safe person handling program implementation at long term care facilities for persons with complex intellectual, developmental, and medical conditions
Authors: Ryan Daniel , Anderson Conor , Connolly Ann Marie , Veety Lindsey , Villavicencio Tania , Parks Lindsey 
Published: February 2023

AbstractBackgroundThis retrospective chart review sought to determine whether the introduction of a safe person handling and mobility (SPHM) program resulted in changes to the frequency, severity, cost, or profile of staff injuries incurred during person handling (PH) tasks at long‐term care settings for persons with complex conditions.MethodsThis study analyzed the SPHM program implementation at an organization providing long‐term residential, day habilitation, and special education services for persons with complex conditions. Data covered two 4‐year periods before and after implementation. Analyses compared the frequency, severity, and cost of staff PH injuries, as well as of the affected body area, staff role, level of treatment, and the incurred costs of Workers' Compensation (WC) claims.ResultsThere were substantive decreases in the total number of staff PH injuries and WC claims. Staff PH injuries affecting the trunk, the area most associated with PH injuries, decreased the most, followed by the upper extremities. Reductions were concentrated among direct care employees and their supervisors, job titles where PH exposures are most commonly seen. The proportion of staff injuries requiring medical treatment decreased significantly, as did injury severity. The number of lost workdays decreased by 94.6%. Incurred WC costs decreased by 91.1%. The proportion of WC claims associated with lost time decreased significantly.ConclusionsSubstantive reductions in the frequency, severity, and incurred WC cost of staff PH injuries followed implementation of the SPHM program. Likewise, proportional changes were identified among the programs where cases occurred, the need for medical treatment, and WC cost type.
Solid‐Supported Catalysts for Organic Functional Group Transformations
Authors: Adeyeye Nafiu Sodiq , Ajeebi Afnan M. , Alghamdi Huda S. , Aziz Md. Abdul , Nasiruzzaman Shaikh M. 
Published: February 2023

AbstractDesign of solid‐supported metal catalysts (SSMCs) has made an increasingly important contribution to heterogeneous catalysis in terms of fundamental understanding and technological applications. For instance, industrial use of supported catalysts for oxidation, reduction, and C−C bond formation reactions is highly prevalent. The reason behind this is that such catalysts are economical, have high thermal stability, dispersion, high exposed surface area, and above all, high reusability (up to multiple subsequent cycles). Such characteristics make supported catalysts ideal for green synthesis. However, unlike homogeneous catalysis, heterogeneous catalysis is widely applied in crude oil refining, the pharmaceutical industry, water purification, natural product synthesis, and environmental catalysis. Carbon‐carbon bond formation reactions are frequently used in the organic synthesis using SSMCs. SSMCs are attractive to synthetic chemists due to their easy recovery and excellent stability compared to unsupported metal catalysts. However, the major drawback of SSMCs is related to metal sintering at elevated temperatures caused by weak interactions between the metal and solid support in SSMCs. This review highlights major advancements in SSMCs. Three commonly reported solid supports for metal catalysts, such metal oxides, carbonaceous materials, and polymeric compounds, are discussed. Moreover, a series of thermo‐ and photocatalyzed reactions, such as hydrogenation, carbon‐carbon bond formation, oxidation reactions and multicomponent reactions and the effect of variable supports towards activity and selectivity are demonstrated.