bluuebunny/crossref_metadata_2025_split huggingface dataset:
Octagonal Flower‐like CuO/C/NF Nanocomposite as a Self‐Supporting Anode for High‐Performance Lithium‐Ion Batteries
Authors: Zhang Ruili , Li Xuehong , Ni Liping , Xie Anjian , Li Panpan , Shen Yuhua , Lao Li 
Published: September 2020

AbstractAt present, the high theoretical specific capacity CuO‐based anodes are considered as a potential host for lithium‐ion batteries (LIBs). Unfortunately, the intrinsic poor conductivity of metal oxide and the huge volume expansion during the cycling caused serve capacity fading and unsatisfactory cycling stability. Here, a porous free‐standing octagonal flower‐like copper oxide (CuO)/carbon(C)/nickel foam (NF) multilevel structure is synthesized. The design of carbon‐coated ensures excellent mechanical strength, chemical stability and conductivity of nanocomposite, which effectively prevent the collapse and corrosion of the active material during cycle. In addition, 3D interconnected structure shortened the transmission distance of electrons and Li+, improving the ability of fast charge and discharge. The CuO/C/NF electrode exhibits high performance in cycling as the anode material for LIBs. The initial charge/discharge specific capacity of the octagonal flower‐like CuO/C/NF electrode is 871.1 mA h g−1 and 916.06 mA h g−1 at 0.5 A g−1, respectively. It achieves an outstanding discharge specific capacity of 505 mA h g−1 at 2 A g−1 after 800 cycles. This work combines CuO with a conductive matrix (carbon) and a 3D porous NF, effectively enhancing the electrochemical properties of CuO, which is of certain significance to the further research.
Direct Water Injection in Catholyte‐Free Zero‐Gap Carbon Dioxide Electrolyzers
Authors: De Mot Bert , Ramdin Mahinder , Hereijgers Jonas , Vlugt Thijs J. H. , Breugelmans Tom 
Published: September 2020

AbstractA zero‐gap flow electrolyzer with a tin‐coated gas diffusion electrode as the cathode was used to convert humidified gaseous CO2 to formate. The influence of humidification, flow pattern and the type of membrane on the faradaic efficiency (FE), product concentration, and salt precipitation were investigated. We demonstrated that water management in the gas diffusion electrode was crucial to avoid flooding and (bi)carbonate precipitation, to uphold a high FE and formate concentration. Direct water injection was validated as a novel approach for water management. At 100 mA/cm2, direct water injection in combination with an interdigitated flow channel resulted in a FE of 80 % and a formate concentration of 65.4+/−0.3 g/l without salt precipitation for a prolonged CO2 electrolysis of 1 h. The use of bipolar membranes in the zero‐gap configuration mainly produced hydrogen. These results are important for the design of commercial scale CO2 electrolyzers.
Waste Cleaning Waste: Combining Alginate with Biowaste‐Derived Substances in Hydrogels and Films for Water Cleanup
Authors: Tummino Maria Laura , Nisticò Roberto , Riedo Chiara , Fabbri Debora , Cerruti Marta , Magnacca Giuliana 
Published: September 2020

AbstractBiowaste‐derived substances isolated from green compost (BBS‐GC) are environmentally friendly reactants similar to humic substances, which contain multiple functionalities, that are suitable for adsorbing different kinds of pollutants in wastewater. Herein, sodium alginate (derived from brown algae) cross‐linked with both Ca2+ ions and BBS‐GC in the form of hydrogels and dried films are proposed as green, easy‐to‐form, and handleable materials for tertiary water treatments. The results show that both hydrogels and films are mechanically stable and can effectively remove differently charged dyes through an adsorption mechanism that can be described by the Freundlich model. BBS‐GC‐containing gels always performed better than samples prepared without BBS‐GC, revealing that such unconventional materials can integrate waste valorization and water decontamination, potentially providing social and environmental benefits.
An Apparent Umpolung Reactivity of Indole through [Au]‐Catalysed Cyclisation and Lewis‐Acid‐Mediated Allylation
Authors: Shinde Mahesh H. , Ramana Chepuri V. 
Published: September 2020

AbstractThe sequential functionalization of indole C2 and C3 in an umpolung fashion was executed with a predesigned substrate and choice of reagents. The developed method comprises gold‐catalysed alkynol cycloisomerisation/intramolecular addition of C2 of indole and subsequent BF3⋅OEt2‐mediated regioselective C3 allylation, resulting in the synthesis of the functionalized indoloisoquinolinone scaffold. The reaction involves 5‐endo‐alkynol cycloisomerisation and the dearomative addition of indole C2 to the intermediate oxocarbenium cation, which results in two equilibrating fused and spiropentacyclic intermediates, which upon treatment with allyl silane in the presence of BF3⋅OEt2, undergo selective indole C3 allylation. Other nucleophiles, such as hydride, azide and indole, were also found to be compatible with this process.
Synchronous Electrocatalytic Design of Architectural and Electronic Structure Based on Bifunctional LDH‐Co3O4/NF toward Water Splitting
Authors: Wang Jiaxin , Song Yu‐Fei 
Published: September 2020

AbstractThe rational design of highly efficient bifunctional electrocatalysts for water splitting is extremely urgent for application in sustainable energy conversion processes to alleviate the energy crisis and environmental pollution. In this work, through simple deposition of layered double hydroxides (LDH) on Co3O4/NF (NF=nickel foam) nanosheets arrays, hierarchical Co3+‐rich materials based on LDH‐Co3O4/NF are prepared as highly active and stable electrocatalysts for water splitting. The NiFe‐LDH‐Co3O4/NF demonstrates excellent electrochemical activity with an overpotential of 214 mV for the OER and an overpotential of 162 mV for the HER at 10 mA cm−2. Such a performance is attributed to the optimized electronic states with a high concentration of Co3+, which improves the intrinsic activity, and the sheet‐on‐sheet hierarchical structure, which increases the number of active sites. The unique synchronous design of both the architectural and electronic structure of nanomaterials can simultaneously accelerate the reaction kinetics and provide a more convenient charge transfer path. Therefore, the strategy reported herein may open a new pathway for the design of excellent electrocatalysts for water splitting.
Tuning Optical Properties by Controlled Aggregation: Electroluminescence Assisted by Thermally‐Activated Delayed Fluorescence from Thin Films of Crystalline Chromophores
Authors: Haldar Ritesh , Jakoby Marius , Kozlowska Mariana , Rahman Khan Motiur , Chen Hongye , Pramudya Yohanes , Richards Bryce S. , Heinke Lars , Wenzel Wolfgang , Odobel Fabrice , Diring Stéphane , Howard Ian A. , Lemmer Uli , Wöll Christof 
Published: September 2020

AbstractSeveral photophysical properties of chromophores depend crucially on intermolecular interactions. Thermally‐activated delayed fluorescence (TADF) is often influenced by close packing of the chromophore assembly. In this context, the metal‐organic framework (MOF) approach has several advantages: it can be used to steer aggregation such that the orientation within aggregated structures can be predicted using rational approaches. We demonstrate this design concept for a DPA‐TPE (diphenylamine‐tetraphenylethylene) chromophore, which is non‐emissive in its solvated state due to vibrational quenching. Turning this DPA‐TPE into a ditopic linker makes it possible to grow oriented MOF thin films exhibiting pronounced green electroluminescence with low onset voltages. Measurements at different temperatures clearly demonstrate the presence of TADF. Finally, this work reports that the layer‐by‐layer process used for MOF thin film deposition allows the integration of the TADF‐DPA‐TPE in a functioning LED device.
On the Role of Alkali‐Metal‐Like Superatom Al12P in Reduction and Conversion of Carbon Dioxide
Authors: Zhang Xiao‐Ling , Zhang Li , Ye Ya‐Ling , Li Xiang‐Hui , Ni Bi‐Lian , Li Ying , Sun Wei‐Ming 
Published: September 2020

AbstractDeveloping efficient catalysts for the conversion of CO2 into fuels and value‐added chemicals is of great significance to relieve the growing energy crisis and global warming. With the assistance of DFT calculations, it was found that, different from Al12X (X=Be, Al, and C), the alkali‐metal‐like superatom Al12P prefers to combine with CO2 via a bidentate double oxygen coordination, yielding a stable Al12P(η2‐O2C) complex containing an activated radical anion of CO2 (i.e., CO2.−). Thereby, this compound could not only participate in the subsequent cycloaddition reaction with propylene oxide but also initiate the radical reaction with hydrogen gas to form high‐value chemicals, revealing that Al12P can play an important role in catalyzing these conversion reactions. Considering that Al12P has been produced in laboratory and is capable of absorbing visible light to drive the activation and transformation of CO2, it is anticipated that this work could guide the discovery of additional superatom catalysts for CO2 transformation and open up a new research field of superatom catalysis.
Modulation of Metallophilic and π–π Interactions in Platinum Cyclometalated Luminophores with Halogen Bonding
Authors: Sivchik Vasily , Kochetov Aleksandr , Eskelinen Toni , Kisel Kristina S. , Solomatina Anastasia I. , Grachova Elena V. , Tunik Sergey P. , Hirva Pipsa , Koshevoy Igor O. 
Published: September 2020

AbstractLuminescent cyclometalated complexes [M(C^N^N)CN] (M=Pt, Pd; HC^N^N=pyridinyl‐ (M=Pt1, Pd5), benzyltriazolyl‐ (M=Pt2), indazolyl‐ (M=Pt3, Pd6), pyrazolyl‐phenylpyridine (M=Pt4)) decorated with cyanide ligand, have been explored as nucleophilic building blocks for the construction of halogen‐bonded (XB) adducts using IC6F5as an XB donor. The negative electrostatic potential of the CN group afforded CN⋅⋅⋅I noncovalent interactions for platinum complexes1–3; the energies of XB contacts are comparable to those of metallophilic bonding according to QTAIM analysis. Embedding the chromophore units into XB adducts1–3⋅⋅⋅IC6F5has little effect on the charge distribution, but strongly affects Pt⋅⋅⋅Pt bonding and π‐stacking, which lead to excited states of MMLCT (metal–metal‐to‐ligand charge transfer) origin. The energies of these states and the photoemissive properties of the crystalline materials are primarily determined by the degree of aggregation of the luminophores via metal–metal interactions. The adduct formation depends on the nature of the metal and the structure of the metalated ligand, the variation of which can yield dynamic XB‐supported systems, exemplified by thermally regulated transition3↔3⋅⋅⋅IC6F5.
High‐Resolution Electronic Excitation and Emission Spectra of Pentacene and 6,13‐Diazapentacene Monomers and Weakly Bound Dimers by Matrix‐Isolation Spectroscopy
Authors: Thusek Jean , Hoffmann Marvin , Hübner Olaf , Germer Stefan , Hoffmann Hendrik , Freudenberg Jan , Bunz Uwe H. F. , Dreuw Andreas , Himmel Hans‐Jörg 
Published: September 2020

AbstractN‐Heteropolycycles are among the most promising candidates for applications in organic devices. For this purpose, a profound understanding of the low‐energy electronic absorbance and emission characteristics is of crucial importance. Herein, we report high‐resolution absorbance and fluorescence spectra of pentacene (PEN) and 6,13‐diazapentacene (DAP) in solid neon obtained using the matrix‐isolation technique. Accompanying DFT calculations allow the assignment of specific vibrationally resolved signals to corresponding modes. Furthermore, we present for the first time evidence for the formation of van der Waals dimers of both substances. These dimers exhibit significantly different optical characteristics resulting from the change of electronic properties evoked by the incorporation of sp2 nitrogen into the molecular backbone.
PtX‐Plus: Synergies Through Coupling of PtX Facilities with a Biorefinery
Authors: Arnold Uwe , Brück Thomas , Battenberg Andreas , Masri Mahmoud 
Published: September 2020

AbstractIn order to meet the climate targets, both the German Federal Government's National Hydrogen Strategy and the EU Commission's Green Deal [2] rely on so‐called green hydrogen. Conversion to hydrogen and chemical products (Power‐to‐X, PtX) is ideal for storing volatile amounts of electricity from wind and solar energy. If suitable biocatalytic facilities are added to this route, the product range can be controlled such that – under suitable boundary conditions – the production network can be operated economically, while adding value to unit operations that are already installed (Power‐to‐X‐Plus, PtX‐Plus).
Process analysis of a two‐stage fluidized bed gasification system with and without pre‐drying of high‐water content coal
Authors: An Ping , Han Zhennan , Wang Kangjun , Cheng Jiguang , Zhou Jianhong , Rizkiana Jenny , Abudula Abuliti , Guan Guoqing , Bai Dingrong , Xu Guangwen 
Published: September 2020

AbstractIn order to investigate the gasification performance of coal with high water content, a two‐stage fluidized bed gasification (TSFBG) system was systematically simulated by Aspen Plus to identify the effect of pre‐drying for coal with its initial water content varying from 10‐65 wt% on gasification performance, particularly energy efficiency. The results show that the energy efficiency based on lower heating value (LHV) (ηLHV) and higher heating value (HHV) (ηHHV) of feed coal are about 1.5%‐7% and 1.5%‐5% higher when coal is fed to the system directly without pre‐drying. For the TSFBG system, the higher the water content, the greater the energy efficiency reduction by pre‐drying. The analysis of energy allocations reveals that heat loss due to the pre‐drying of coal is mainly responsible for the decrease of energy efficiency in operations with pre‐drying. With an increase in the initial water content from 10 to 65 wt%, the ηLHV of the TSFBG system without the pre‐drying of coal using air/steam as gasification agent reaches its maximum of about 91% at an initial water content of 26 wt%. The ηLHV and ηHHV of the TSFBG system using oxygen/steam as gasification agent increases energy efficiency by about 1%‐2% compared to that using air/steam. For TSFBG using air/steam to gasify coal without the pre‐drying, the preferred initial water content of coal is below 50 wt%.
Research Progress of Lithium Plating on Graphite Anode in Lithium‐Ion Batteries
Authors: Hu Daozhong , Chen Lai , Tian Jun , Su Yuefeng , Li Ning , Chen Gang , Hu Yulu , Dou Yueshan , Chen Shi , Wu Feng 
Published: September 2020

AbstractLithium plating on graphite anode is triggered by harsh conditions of fast charge and low temperature, which significantly accelerates SOH (state of health) degradation and may cause safety issues of lithium ion batteries (LIBs). This paper has reviewed recent research progress of lithium plating on graphite anode. Firstly, we summarize the forming mechanisms of Li plating with corresponding influence factors, the detecting methods and hazard of Li plating. Then, approaches to suppress Li plating are discussed, including anode surface modification, electrolyte composition optimization and development of optimal charge strategies. Finally, we conclude and propose the remaining challenges and prospects in terms of mechanism research, detecting approaches, and suppressing methods of Li plating. This review highlights the development of Li plating research and plays a guiding rule of further study on Li plating in LIBs.
First‐in‐Human, Single‐ and Multiple‐Ascending‐Dose Studies in Healthy Subjects to Assess Pharmacokinetics, Pharmacodynamics, and Safety/Tolerability of Iberdomide, a Novel Cereblon E3 Ligase Modulator
Authors: Ye Ying , Gaudy Allison , Schafer Peter , Thomas Michael , Weiss Daniel , Chen Nianhang , Liu Liangang , Xue Yongjun , Carayannopoulos Leon , Palmisano Maria 
Published: September 2020

AbstractPharmacokinetics, pharmacodynamics, and safety/tolerability of iberdomide (CC‐220), a highly potent oral cereblon E3 ligase modulator (CELMoD), were evaluated in escalating single‐dose (0.03, 0.1, 0.3, 1, 2, 4, 6 mg) and multiple‐dose (0.3 mg once daily for 14 days, 1 mg once daily for 28 days, 0.3 mg once daily for 28 days, or 1 mg once daily for 7 days with a 7‐day washout, then once daily for 7 more days) studies in healthy subjects (n = 99). Iberdomide exposure increased in a dose‐proportional manner. Terminal half‐life was 9‐13 hours after a single dose. Iberdomide decreased peripheral CD19+ B lymphocytes (Emax, 92.4%; EC50, 0.718 ng/mL), with modest reductions in CD3+ T lymphocytes (Emax, 34.8%; EC50, 0.932 ng/mL). Lipopolysaccharide‐stimulated proinflammatory cytokines (IL‐1α, IL‐1β) were reduced, but anti‐CD3‐stimulated IL‐2 and interferon‐γ were increased. Iberdomide 1 mg once daily partially decreased T‐cell‐independent antibody responses to PPV23 but did not change tetanus toxoid recall response. Pharmacodynamic data suggest dose‐dependent, differential immunomodulatory effects on B and T lymphocytes. Iberdomide was tolerated up to 6 mg as a single dose and at 0.3 mg once daily for 4 weeks. Grade 3 asymptomatic neutropenia was observed following 1 mg once daily for 21 days; a 7‐day drug holiday alleviated neutropenia. Further investigation of iberdomide in autoimmune and hematological diseases is warranted.
Virtual chain: A storage model supporting cross‐blockchain transaction
Authors: Wang Yan , Yang Bingqing , Liu Jingxin , Zeng Hui , Xia Changqing 
Published: September 2020

SummaryAt present, blockchain is not only applied in the financial field, but also extended to the medical, insurance, internet of things, and many other fields. Its independence leads to more and more significant problems of network isolation. To address the problem of the cooperative operation between different blockchains, this article proposes virtual chain, a storage model supporting cross‐blockchain transaction. It not only ensures that cross‐chain transactions are tamper‐proof and traceable but also realizes completely decentralized storage. First, to tackle the multidimensional heterogeneous problem existing in cross‐chain trading, a data structure based on prefix tree is proposed to manage cross‐chain trading data on top of source chain and target chain. Second, a signature verification mechanism based on elliptic curve is proposed to meet the operational atomicity requirements of both parties of cross‐chain transaction. Third, the data fusion technology is used to expand the block capacity indirectly to achieve the high throughput of cross‐chain transactions. Finally, by using the credibility‐based access control and block chain technology to ensure the security of the data storage model, and conduct security analysis from three aspects of tamper‐proof, data protection and anti‐conspiracy node attack. The experiment shows that the proposed cross‐chain transaction storage model can realize the efficient storage of the heterogeneous data, and satisfy the high requirement of the cross‐chain transaction. Moreover, the virtual chain storage model establishes a safe and reliable working environment.
Experimental and Theoretical Investigation of the 3sp(d) Rydberg States of Fenchone by Polarized Laser Resonance‐Enhanced‐Multiphoton‐Ionization and Fourier Transform VUV Absorption Spectroscopy
Authors: Singh Dhirendra P. , De Oliveira Nelson , Garcia Gustavo A. , Vredenborg Arno , Powis Ivan 
Published: September 2020

AbstractThe VUV absorption spectrum of fenchone is re‐examined using synchrotron radiation Fourier transform spectrometry, revealing new vibrational structure. Picosecond laser (2+1) resonance enhanced multiphoton ionization (REMPI) spectroscopy complements this, providing an alternative view of the 3spd Rydberg excitation region. These spectra display broadly similar appearance, with minor differences that are largely explained by referring to calculated one‐ and two‐photon electronic excitation cross‐sections. Both show good agreement with Franck‐Condon simulations of the relevant vibrational structures. Parent ion REMPI ionization yields with both femtosecond and picosecond excitation laser pulses are studied as a function of laser polarization and intensity, the latter providing insight into the relative two‐photon excitation and one‐photon ionization rates. The experimental circular‐linear dichroism observed in the parent ion yields varies strongly between the 3s and 3p Rydberg states, in good overall agreement with the calculated two‐photon excitation circular‐linear dichroism, while corroborating other evidence that the 3pz sub‐state plays no more than a very minor role in the (2+1) REMPI spectrum. Vibrationally resolved photoelectron spectra are recorded with picosecond pulse duration (2+1) REMPI at selected intermediate vibrational excitations. The 3s intermediate state displays a very strong Δv=0 propensity on ionization, but the 3p intermediate evidences more complex vibronic dynamics, and we infer some 3p→3s internal conversion prior to ionization.
Mechanism and Chemoselectivity for HOCl‐Mediated Oxidation of Zinc‐Bound Thiolates
Authors: Zumwalt Lindsay , Perkins Arden , Ogba O. Maduka 
Published: September 2020

AbstractQuantum mechanical calculations reveal the preferred mechanism and origins of chemoselectivity for HOCl‐mediated oxidation of zinc‐bound thiolates implicated in bacterial redox sensing. Distortion/interaction models show that minimizing geometric distortion at the zinc complex during the rate‐limiting nucleophilic substitution step controls the mechanistic preference for OH over Cl transfer with HOCl and the chemoselectivity for HOCl over H2O2.
Design and implementation of an ultra‐high voltage DC‐DC converter based on coupled inductor with continuous input current for clean energy applications
Authors: Radmanesh Hamid , Soltanpour Mohammad Reza , Azizkandi Mahmoodreza Eskandarpour 
Published: September 2020

SummaryA single‐switch ultra‐high voltage DC‐DC converter is proposed in this paper. In the introduced structure, a voltage multiplier cell (VMC) and three‐winding coupled inductor (CL) are integrated to obtain an ultra‐large voltage gain. The input current ripple of the presented configuration is very low due to utilizing an inductor in the input part of the converter which is a very important factor in clean energy applications. The CL leakage inductance energy is successfully recovered, and the main power switch voltage stress is clamped because of using a passive clamp circuit. Therefore, a switch with low os‐state resistance can be applied, which declines the conduction losses as well as the cost of the suggested topology. Moreover, the common ground between the input and output of the proposed configuration makes it suitable for many applications such as photovoltaic systems. Some important merits include ultra‐high voltage gain, operating in low duty cycles, reduced voltage stress of semiconductors, continuous input current, and high efficiency, which make the introduced converter very suitable for clean energy applications. The operation principle, steady‐state analysis, design considerations, and theoretical efficiency analysis of the suggested converter are discussed completely in the paper. Also, the superiority of the proposed converter over recently suggested similar most important DC‐DC converters is demonstrated in the comparison study. Finally, the performance and theoretical analysis of the converter are validated with the experimental results at an output voltage of 450 V and an output power of 250 W.