bluuebunny/crossref_metadata_2025_split huggingface dataset:
Unlocking the electronic, optical and transport properties of semiconductor coupled quantum dots using first principles methods
Authors: Chakraborty Arup , Das Bidisa , Dasgupta I. 
Published: February 2023

AbstractSemiconductor coupled quantum dots provide a unique opportunity for tuning band gaps by tailoring band offsets, making them ideal for photovoltaic and other applications. Here, we have studied stability, trends in the band gap, band offsets, and optical properties for a series of coupled quantum dots comprised of II–VI semiconductors using a hybrid functional method. We have shown how the quantum confinement and interfacial strain considerably affect the band gap and band offsets for these heterostructures at the nanoscale. We show that the trend in band offsets obtained from our first‐principles electronic structure calculations agrees with that obtained from the method of average electrostatic potential. It is found that a common anion rule for band offset is followed for these heterostructures at the nanoscale. Further, the calculated optical absorption spectra for these coupled quantum dots reveal that absorption peaks lie in the ultra‐violet (UV) region, whereas absorption edges are in the visible region. In addition to electronic and optical properties, we have also explored transport properties for two representative coupled quantum dots, either having common cations or common anions, which revealed asymmetric nature in current–voltage characteristics. Therefore, these semiconductor coupled quantum dots may be useful for photovoltaic, light‐emitting diode, and optoelectronic devices.
Initial experience with modified en bloc robot‐assisted minimally invasive oesophagectomy for thoracic oesophageal squamous cell carcinoma
Authors: Sun Hai‐Bo , Liu Xian‐Ben , Xing Wen‐Qun , Chen Pei‐Nan , Liu Shi‐Lei , Li Peng , Ma Ya‐Xing , Feng Shao‐Kang , Jiang Duo , Yan Sen 
Published: February 2023

AbstractBackgroundThe feasibility and safety of en bloc robot‐assisted minimally invasive oesophagectomy (RAMIE) need to be verified.MethodsForty‐seven patients who received conventional RAMIE and 31 who received modified en bloc RAMIE at Henan Cancer Hospital were included in the study cohort. We compared the perioperative outcomes of conventional RAMIE and modified en bloc RAMIE.ResultsCompared with the conventional RAMIE group, the en bloc RAMIE group yielded a higher total number of lymph nodes (p = 0.001), especially thoracic lymph nodes (p = 0.025) and left recurrent laryngeal nerve (RLN) lymph nodes (p = 0.005). No notable differences were found in the rate of total complications (p = 0.663) or RLN injury (p = 0.891) between the two groups. The preoperative and postoperative serological indicators were comparable between the two groups.ConclusionsModified en bloc RAMIE was safe and feasible for patients with oesophageal squamous cell carcinoma and improved lymph node dissection, especially thoracic and left RLN lymph node dissection.
Three‐dimensional Honeycomb MoP@C Nanocomposite with Advanced Sodium/Potassium Ion Storage Performance
Authors: Wang Rui , Xu Bangqiang , Zheng Cheng , Deng Yue , Fan Kai , Wang Nana , Hu Kunkun , Zhang Qiang , Zou Guifu , Zhai Yanjun , Bai Zhongchao , Xu Xun 
Published: February 2023

AbstractMoP@C nanocomposite, combined three‐dimensional (3D) honeycomb carbon matrix with molybdenum phosphide, was synthesized through a simple hard template method followed by high‐temperature phosphating treatment. The MoP@C has shown excellent sodium and potassium‐ion storage properties applied as anode materials for sodium‐ion batteries (SIBs) and potassium‐ion batteries (PIBs). The MoP@C composite maintains a high reversible specific capacity of 250 mAh g−1 in SIBs after 100 cycles at 0.5 A g−1. Furthermore, even at a high current density of 5 A g−1, it still delivers a specific capacity of 200.5 mAh g−1. Additionally, the nanocomposite holds 147.2 mAh g−1 at a high current density of 1 A g−1 in PIBs. The excellent electrochemical performance benefits from the synergistic effect of the hierarchical MoP@C nanostructure. The exquisite porous nano‐frame with higher conductivity and larger specific surface area, the active substance is fully infiltrated in the electrolyte, and successfully shortens the diffusion distance of electrons and ions. Moreover, the cavity in the heterostructure effectively inhibits the instinctive aggregation of MoP and simultaneously alleviates the volume expansion during the intercalation and deintercalation of ions in the charge and discharge process, enabling the excellent rate performance and long cycle life of the MoP@C electrode. The designed MoP@C composite shows excellent electrochemical cycle performance and rate performance as anode materials for sodium/potassium‐ion batteries. The MoP@C composite maintained a high reversible specific capacity of 250 mAh g−1 in sodium‐ion batteries after 100 cycles at the current density of 0.5 A g−1. Furthermore, even at a high current density of 5 A g−1, it still delivered a specific capacity of 200.5 mAh g−1. Moreover, MoP@C composite materials also show excellent performance as anode material of potassium‐ion batteries, with a specific capacity of 147.2 mAh g−1 at the high current density of 1 A g−1. In summary, the excellent electrochemical performance of MoP@C composite materials fully proves that they can greatly improve the stability of the structure and reversibility as electrode materials, and lays a foundation for the further application of electrochemical energy storage devices in large‐scale applications.
Single Atom Catalysis for Hydrogen Evolution Reaction using Transition‐metal Atoms Doped g‐C3N3: A Density Functional Theory Study
Authors: Zhang Wenya , Huang Zhijing , Gao Zhaoju , Perez‐Aguilar Jose Manuel , Gu Zonglin , Tu Yusong 
Published: February 2023

AbstractSingle transition‐metal atom coordinated graphite carbon nitride, including the metal atom doped g‐C3N4 system, displays catalytic activity comparable to that of the noble metal Pt catalyst with outstanding performance. Herein, we investigate the single atom catalytic performance of g‐C3N3 embedded by a single transition metal atom (M−C3N3; M=Mn, Fe, Co, Ni, Cu, Rh, Pd, Ag, and Pt) for hydrogen evolution reaction (HER) using density functional theory (DFT) calculations. The results indicate that all the M−C3N3 catalysts are thermally and dynamically stable systems. By comparing the Gibbs free energies, we found that the Rh−C3N3 catalyst exhibits the best HER electrocatalytic performance among the investigated systems. Subsequently, analysis of electronic structure indicates that the Rh−C3N3 system displays a metallic behavior, which is a beneficial feature for an adequate HER electrocatalyst. Finally, the charge density difference of the Rh−C3N3 structure further supports the rationality of our results. This study provides a new candidate of low‐cost, high‐performance, and highly active non‐noble metal electrocatalysts.
The CO2 Reduction Reaction Mechanism on Silicene Nanoflakes. A Theoretical Perspective
Authors: Vallejo Narváez Wilmer E. , de la Garza Cesar Gabriel Vera , Rodríguez Luis Daniel Solís , Fomine Serguei 
Published: February 2023

AbstractFrom density functional theory calculations, we elucidated the reaction mechanism of CO2 reduction on silicene nanoflakes. According to the results, silicene monoflakes present a notable catalytic activity for the hydrogenation of CO2. The most probable energetically favorable reaction pathway is formic acid and formaldehyde production, with energy barriers ranging between 16 and 24.1 kcal/mol. At the same time, transforming carbon dioxide to methanol, carbon monoxide, and methane requires higher activation energies. This theoretical perspective provides significant insights into silicene‐based materials and their potential applications as CO2 conversion to fuel and value‐added chemicals.
Enhancing Oxygen Evolution Catalytic Performance of Nickel Borate with Cobalt Doping and Carbon Nanotubes
Authors: Enez Semra , Karani Konuksever Veysel , Samuei Sara , Karadas Ferdi , Ülker Emine 
Published: February 2023

AbstractMetal borates have recently been recognized as alternative earth‐abundant water oxidation catalysts. Herein, we employed solid‐state synthesis to prepare a series of Ni−Co borates, NiaCo(3‐a)(BO3)2, with a Kotoite structure to elucidate the effect of the metal‐doping on the water oxidation activity of metal borates. We performed electrocatalytic and photocatalytic studies to reveal that the catalytic activity could be enhanced with cobalt doping and by using carbon nanotubes (CNTs) as the substrate. Ni3B2O6 exhibits an overpotential of 525 mV to reach current densities of 10 mA cm−2 in 1 M KOH solution, while it is 355 mV for Co2NiB2O6_CNT@CC. The overpotential is also 100 mV lower than the pure catalyst (Co2NiB2O6@CC, 445 mV). The as‐prepared samples exhibit significantly enhanced photocatalytic activities for water oxidation under visible‐light irradiation with an increasing cobalt ratio, and an average O2 evolution rate of up to 1822 μmol h−1 g−1 is obtained for Co3B2O6, which is nearly 1.78, 4.25, and 4.90 times higher than the rates obtained for Co2NiB2O6, CoNi2B2O6, and Ni3B2O6, respectively.
Advances in Electrochemical Systems for Detection of Anti‐Androgens in Water Bodies
Authors: Ravele Thompho , Fuku Xolile G. , Hlongwa Ntuthuko W. , Nkambule Thabo T. I. , Gumbi Nozipho N. , Sekhosana Kutloano E. 
Published: February 2023

AbstractAnti‐androgens are a class of drugs that have been used successfully to treat prostate cancer for decades. However, most of these drugs are associated with several adverse effects, triggering widespread concern about the occupational exposure to these drugs, as well as the ecotoxicological risks to the aquatic ecosystem and the environment. This review unpacks the mechanistic pathways of anti‐androgens in water, the risk on the aquatic ecosystem associated with the presence of anti‐androgens in water, as well as human health risks in general. Anti‐androgen detection and quantification methods are also covered, with electrochemical techniques being highlighted as the most reliable approach for the detection and quantification of anti‐androgens in water. The focus of this review is on electrochemical sensors for the determination of anti‐androgens in water as they allow rapid sample analysis, with high sensitivity, good precision, and at low cost. Progress made in developing nanomaterial‐based electrochemical sensors for the detection and quantification of anti‐androgens in water is reviewed in this paper. The metal oxide‐based electrochemical sensor is discussed in greater depth in this review as a viable approach for detecting and quantifying anti‐androgens in water.
Facile Fabrication of NiFe Double Hydroxide on Carbon Matrix Composites as an Efficient Oxygen Electrocatalyst for Rechargeable Zn‐air Batteries
Authors: Dong Xinyao , Yao Zhihui , Li Yuting , Wang Juan , Zhong Qin 
Published: February 2023

AbstractAir cathodes with highly effective oxygen reduction and oxygen evolution reaction performance are crucial for commercial applications in rechargeable Zn‐air batteries (RZABs). Commercial catalysts are expensive and scarce, which restricts their practical applications. Therefore, the design of high‐cost‐performance and electrochemical activities bifunctional non‐precious metal catalysts is urgent. The bifunctional catalyst (BZIF‐C@LDH) combining NiFe‐LDH and ZIF‐8&ZIF‐67 derivative (BZIF‐C) was readily prepared with a co‐precipitation approach. As expected, the obtained BZIF‐C@LDH exhibits outstanding bifunctional performance (ΔE=0.761 V) for oxygen reduction and oxygen evolution reaction. Furthermore, compared to commercial Pt/C‐RuO2 in RZABs, BZIF‐C@LDH displays a superior energy density (1033 Wh kg−1), which is close to the theoretical energy density (1086 Wh kg−1). This work provides a straightforward and inexpensive strategy for the synthesis of excellent and practicable bifunctional catalysts for RZABs.
Electrochemically Polymerized DL‐Phenylalanine‐Deposited Graphene Paste Electrode for the Detection of Rutin
Authors: Kanthappa B. , Manjunatha J. G. , Hareesha N. , Tighezza Ammar M. , Albaqami Munirah D. , Sillanpää Mika 
Published: February 2023

AbstractThe sensitive, economical, green, and simple voltammetric sensor for the detection of the redox behaviour of rutin (RT) was prepared by the electrochemical polymerization approach. The constructed polymerized DL‐phenylalanine (DL‐PN) modified graphene paste electrode (MGPE) and bare graphene paste electrode (BGPE) were elucidated using cyclic voltammetry (CV), differential pulse voltammetry (DPV), electrochemical impedance spectroscopic (EIS) and field emission scanning electron microscopic (FE‐SEM) approaches. The analysis of RT in phosphate‐buffered saline (PBS) of pH 6.5 was demonstrated by the application of a modified electrode (Poly(DL‐PN)MGPE) with higher electrocatalytic activity and active sites as compared to BGPE. The important electrochemical parameters such as the influence of PBS, pH, scan rate, and concentration of RT on Poly(DL‐PN)MGPE were evaluated. The variation of scan rate and PBS pH assessment discloses that the RT redox nature at Poly(DL‐PN)MGPE surface has proceeded via pH‐dependant and adsorption‐controlled pathways. The Poly(DL‐PN)MGPE senses RT in the range from 0.2 to 10.0 μM with a lower limit of detection (LOD) value of 8.31 nM and a limit of quantification (LOQ) of 27.70 nM. The Poly(DL‐PN)MGPE shows excellent reproducibility, antifouling nature, repeatability, and stability for the detection of RT. Also, the Poly(DL‐PN)MGPE analytical applicability was discussed for RT detection in citrus fruit juice samples.
Three Monohalogenated Aminopyrazines as Effective Corrosion Inhibitors for Carbon Steel in Acid Medium
Authors: Wang Shengwei , Wang Tianyi 
Published: February 2023

AbstractA series of aminopyrazine derivatives were designed and synthesized for the development of effective inhibitors for Q235 steel corrosion in 1.0 M HCl solution, in which the monohalogenated aminopyrazine showed good inhibitive performance. The corrosion protection properties of the monohalogenated aminopyrazine, including 2‐amino‐5‐chloropyrazine (ACP), 2‐amino‐5‐bromopyrazine (ABP), and 2‐amino‐5‐iodopyrazine (AIP), were further investigated using weight‐loss test and electrochemical techniques. The results indicated the halogen‐substituted aminopyrazine have excellent inhibition performance, and these aminopyrazine derivatives act as mixed type inhibitors with predominant cathodic effectiveness. Adsorption of halogen‐substituted aminopyrazine on steel surface obeyed the Langmuir adsorption isotherm. The adsorption of the inhibitor molecules on steel surface was further supported by scanning electron microscope (SEM). The inhibition mechanism of the investigated monohalogenated aminopyrazine was derived using density functional theory (DFT) based quantum chemical calculations for their neutral as well as protonated forms. Both experimental and DFT studies suggested that the inhibition efficiency of three halogen‐substituted aminopyrazine followed the order of η(AIP)>η(ABP)>η(ACP).
Detection of H2S in Living Cells Using Escape Lysosome Technology Based on the Swelling Effect of Polymeric Nanomicelles
Authors: Zhang Yawen , Zhang Ling , Hao Yijie , Yang Hongna , Yin Jun , Zhou Min , Zhao Wenbo 
Published: February 2023

AbstractThe conventional fluorescent probe for sensitive detection of bioactive substance in living cells are still challenging due to the degradation and destruction of lysosomes to probes. Here, we develop a new method based on escape lysosome technology for detection of bioactive small molecules like hydrogen sulfide (H2S) in living cells. It relies on the swelling effect of polymeric nonomicelles. Specifically, PEG‐PEI/DP‐NBD complex probes were designed and prepared by integrating polyethyleneimine (PEI) and fluorescent probe dansylpiperazine nitrobenzo(c)‐(1,2,5) oxadiazole (DP‐NBD) into poly(ethylene glycol) (PEG) nanogel, which possessed lysosome‐escape ability based on swelling effect of PEG nanomicelles. Results indicate the probes we proposed can be used for sensitive tracking and long‐term visualization of H2S in living cells, and the detection limit of H2S is 0.1 μM. The multifunctional nanoprobes based on escape lysosome technology by help of swelling effect of polymeric micelles offers an important strategy for detecting bioactive substance in living cells.
Non‐Enzymatic Electrochemical Biosensor for Dopamine Detection Using MoS2/rGO/Ag Nanostructure
Authors: Mahanta Baishali , Al Mamun Hasan , Konwar Madhabi , Patar Shyamalee , Saikia Pranjal , Jyoti Borthakur Lakhya 
Published: February 2023

AbstractDesigning an ultra‐sensitive and stable sensor platform for real‐time sensing of dopamine (DA), ascorbic acid (AA) and uric acid (UA) is highly desirable. A simple, green and facile method of synthesis of Ag nanoparticle (AgNP) decorated MoS2/rGO nanocomposite for simultaneous electrochemical detection of DA, AA and UA is reported. The unique structural morphology imparts higher electrical conductivity and electrochemical sensitivity to the prepared nanocomposite. The modified electrode material exhibits superior electrocatalytic performance for the detection of DA within a wide linear range of 2.5 to 12.5 μм in presence of interfering electro‐active species AA and UA, with limit of detection (LOD) of 0.009 μм. The sensor exhibits excellent stability with up to 500 repetitive cycles of Cyclic Voltammetry. Chronoamperometry and Electrochemical Impedance reveal sufficient electrochemical stability to find potential diagnostic applications. This nanostructure can emerge as a promising electrode for the detection of DA and UA in human urine samples.
Gradient Strain‐Induced Room‐Temperature Ferroelectricity in Magnetic Double‐Perovskite Superlattices
Authors: Jiang Yaoxiang , Wu Xin , Niu Jianguo , Zhou Yunpeng , Jiang Ning , Guo Fei , Yang Bo , Zhao Shifeng 
Published: February 2023

AbstractSingle‐phase multiferroics suffer from a fundamental contradiction between polarity and magnetism in d0 electronic configuration, motivating studies of unconventional ferroelectricity in magnetic oxides. However, low critical temperature and polarization still need to be overcome. Here, it is reported that the switchable polarization behavior at room temperature in [(La2NiMnO6)/(La2CoMnO6)]n double‐perovskite magnetic superlattice films is achieved by engineering a microstructure with gradient strains, and the ferromagnetic Curie temperature did not show a rapid decrease. The synergy of gradient strains and superlattice components plays a decisive role in inducing ferroelectricity via the tilting or rotation of various oxygen octahedra. Such distortion responses to gradient strains are accompanied by slight magnetic fluctuations, maximizing the preservation of the initial magnetic exchange interactions, which alleviates the contradiction of multiferroic coexistence to a certain extent. This work confirms the room‐temperature ferroelectricity in double‐perovskite superlattices and provides a preferred strategy for confronting the difficulty of multiferroic coexistence in single‐phase materials.
Influence of Component Properties on the Photovoltaic Performance of Monolithic Perovskite/Organic Tandem Solar Cells: Sub‐Cell, Interconnecting Layer, and Photovoltaic Parameters
Authors: Xie Yue‐Min , Yao Qin , Yip Hin‐Lap , Cao Yong 
Published: February 2023

AbstractWide‐bandgap perovskite sub‐cells (WPSCs)‐based tandem solar cells attract considerable interest because of their capability to surpass the Shockley–Queisser limit. Monolithic perovskite/organic tandem solar cells (POTSCs) integrating WPSCs and small‐bandgap organic sub‐cells (SOSCs) are famous compositions owing to their simple fabrication method and compatibility with flexible devices. Most studies on POTSCs focus on enhancing device efficiency by modifying one or two of the device components (WPSCs, SOSCs, and interconnecting layers). The characteristics of POTSCs are not extensively investigated so far, especially in terms of the influence of the device structure and component properties on the tandem device photovoltaic performance. In this study, the existing p–i–n type WPSC‐based p–i–n POTSCs and n–i–p type WPSC‐based n–i–p POTSCs are reviewed and their advantages and limitations are highlighted. Furthermore, the influence of the tandem device component properties (optical, electrical, and photovoltaic properties) on the photovoltaic parameters (open‐circuit voltage, short‐circuit current density, fill factor, and power conversion efficiency) and the existing device modification methods are discussed to provide comprehensive guidance for the development of POTSCs.
Adhesion of batch hot-dip galvanized components
Authors: Abeln Björn , Pinger Thomas , Richter Carl , Feldmann Markus 
Published: February 2023

AbstractStructural bonding of batch hot-dip galvanized components poses a particular challenge against the background of the build-up of the zinc coating in the form of different zinc-iron phases. As part of a research project, parameters influencing the zinc coating, the pre-treatment of the zinc substrate, and the adhesive were investigated with regard to the load-bearing capacity of a bonded joint. The variation of the zinc coatings was achieved by using four different steel grades in combination with four batch galvanizing processes. Therefore, small-scale, thick shear tensile specimens were uniformly fabricated, galvanized, bonded in pairs, and mechanically tested. A second series of tests was aimed at the feasibility of an adhesive bond of batch galvanized, medium-scale components under realistic boundary conditions. The test specimens were produced by varying the surface preparation and the adhesive and tested mechanically to shear failure. The results of both test series show that zinc-coated components can be adhesively bonded well and reliably, and, by this, a high load-bearing capacity can be achieved in the bonded joint. The small-scale tests clearly show that the type of zinc coating and its structure obviously have a significant influence on the load-bearing capacity. In summary, it can be stated that the relevant material and process-related influences on the shear load-bearing behavior of bonded joints of batch hot-dip galvanized components were demonstrated by means of the two test series, and the basis for implementing such joints on real load-bearing structures was laid. The presented procedure (small-scale tests and component tests) can be used as a suggestion for a later application in practice.