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Stable phases of freestanding monolayer TiO2: Emergence of out-of-plane ferroelectricity

Physical Review B 2024年第16期109卷 165435-165435页

作者： Xiangtian Bu Haitao Liu Yuanchang Li Key Lab of Advanced Optoelectronic Quantum Architecture and Measurement (MOE) and Advanced Research Institute of Multidisciplinary Science Beijing Institute of Technology Beijing 100081 China Institute of Applied Physics and Computational Mathematics Beijing 100088 China National Key Laboratory of Computational Physics Beijing 100088 China

Despite being successfully synthesized [Zhang et al., Nat. Mater. 20, 1073 (2021)], the monolayer structure of stable hexagonal TiO2 is unknown, and it is not even clear whether it can exist in a freestanding form. Through first-principles calculations, we have identified two previously uncharted stable structures, namely, distorted 1×3 1T−TiO2 and 3×3 1T−TiO2, both of which are energetically more favorable than commonly adopted 1H and 1T phases. Here, structural distortions are characterized by the out-of-plane shifts of Ti atoms due to the pseudo-Jahn-Teller interactions, which break one and all two inversion symmetries of 1T configuration. As a consequence, the 1×3 1T remains centrosymmetric, while the 3×3 1T exhibits out-of-plane ferroelectricity. Electronic structure calculations show that both are wide-band-gap semiconductors with band gaps larger than their bulk counterparts. In this paper, we not only deepen the understanding of structural instability in wide-gap semiconductors but also add a member to the rare family of two-dimensional out-of-plane ferroelectrics.

关键词： Crystal structure Ferroelectricity Pseudo Jahn-Teller effect Monolayer films First-principles calculations

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Tungsten-based nanocatalysts with different structures for visible light responsive photocatalytic degradation of bisphenol A

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Journal of Environmental sciences 2024年第5期139卷 569-588页

作者： Hai Bang Truong Thi Thu Loan Doan Nguyen Tien Hoang Nguyen Van Tam Minh Kim Nguyen Le Gia Trung Jin Seog Gwag Nguyen Tien Tran Optical Materials Research Group Science and Technology Advanced InstituteVan Lang UniversityHo Chi Minh CityViet Nam Faculty of Applied Technology School of TechnologyVan Lang UniversityHo Chi Minh CityViet Nam The University of Da Nang University of Science and Technology54 Nguyen Luong BangDa NangViet Nam The University of Da Nang University of Science and Education459 Ton Duc Thang St.Lien ChieuDa Nang 550000Viet Nam Institute of Veterinary Science and Technology 31ha zoneTrau QuyGia LamHa Noi 12400Viet Nam Department of Physics Yeungnam UniversityGyeongsanGyeongbuk 38541Republic of Korea Center for Advanced Chemistry Institute of Research and DevelopmentDuy Tan University03 Quang TrungDa Nang 550000Viet Nam Faculty of Natural Sciences Duy Tan University03 Quang TrungDa Nang 550000Viet Nam

Environmental pollution,such as water contamination,is a critical issue that must be absolutely ***,three different morphologies of tungsten-based photocatalysts(WO_(3)nanorods,WO_(3)/WS_(2)nanobricks,WO_(3)/WS_(2)nanorods)are made using a simple hydrothermal method by changing the solvents(H_(2)O,DMF,aqueous HCl solution).The as-prepared nanocatalysts have excellent thermal stability,large porosity,and high *** results show all materials have good photocatalytic activity in aqueous media,with WO_(3)/WS_(2)nanorods(NRs)having the best activity in the photodegradation of bisphenol A(BPA)under visible-light *** may originate from increased migration of charge carriers and effective prevention of electron–hole recombination in WO_(3)/WS_(2)NRs,whereby this photocatalyst is able to generate more reactive·OH and·O_(2)^(–)species,leading to greater photocatalytic *** 99.6% of BPA is photodegraded within 60 min when using 1.5 g/L WO_(3)/WS_(2)NRs and 5.0 mg/L BPA at pH ***,the optimal conditions(pH,catalyst dosage,initial BPA concentration)for WO_(3)/WS_(2)NRs are also elaborately *** rod-like heterostructures are expressed as potential catalysts with excellent photostability,efficient reusability,and highly active effectivity in different types of *** particular,the removal efficiency of BPA by WO_(3)/WS_(2)NRs reduces by only 1.5% after five recycling runs and even reaches 89.1%in contaminated lake *** study provides promising insights for the nearly complete removal of BPA from wastewater or different water resources,which is advantageous to various applications in environmental remediation.

关键词： Photodegradation Bisphenol A Tungsten-based nanocatalyst Structure Nanorod

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Brominated PEAI as Multi-Functional Passivator for High-Efficiency Perovskite Solar Cell

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Energy & Environmental Materials 2023年第3期6卷 50-57页

作者： Minghao Li Junjie Zhou Liguo Tan Yue Liu Siyang Wang Chaofan Jiang Hang Li Xing Zhao Xingyu Gao Wolfgang Tress Liming Ding Chenyi Yi State Key Laboratory of Power System Department of Electrical EngineeringTsinghua UniversityBeijing 100084China Shanghai Synchrotron Radiation Facility(SSRF) Shanghai Advanced Research InstituteChinese Academy of ScienceShanghai 201800China Institute of Computational Physics Zurich University of Applied SciencesWinterthur 8401Switzerland Center of Excellence in Nanoscience(CAS) Key Laboratory of Nanosystem and Hierarchical Fabrication(CAS)National Center for Nanoscience and TechnologyBeijing 100190China

The interfaces of perovskite solar cells(PSCs)are well known to be rich in deep-level carrier traps,which serve as non-radiative recombination centers and limit the open-circuit voltage(Voc)and power conversion efficiency(PCE)of *** chemistry and surface passivators have been researched extensively and mainly focused on the neutralization of uncoordinated lead or anion ***,a novel brominated passivator 2-bromophenethylammonium iodide(2-Br-PEAI)is introduced for a multi-functional passivation effect at the perovskite *** brominated species readily form 2D perovskite on top of the 3D perovskite and multi-interact with the 3D perovskite *** from the halide vacancy filling and anion bonding ability,the Br atoms on the benzene ring can interact with the FA cations via strong hydrogen bonding N-H…Br and interact with the[PbI_(6)]^(4−)inorganic *** interface defects in the PSCs are well passivated,minimizing non-radiative recombination and enhancing device *** a result,a champion PCE of 24.22%was achieved with high V_(oc)and fill *** addition,modified devices also showed enhanced operational stability(retention of>95%initial PCE after 400 h)and humidity resistance(>90%initial PCE maintained after 1500 h under~50%RH).

关键词： brominated PEAI high efficiency perovskite solar cell surface passivation

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Sustainable poultry farming in developing nations: Exploring cassava waste utilization for enhanced poultry production and economic viability

Animal Research and One Health

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Animal research and One Health 2024年第3期2卷 308-313页

作者： Aroh, Izuchukwu Martin Agboje, Agida Christopher Ogbonna, Goodness N. Anyanka, Samuel Onyedikachi Macartan, Benjamin P. Ohanehi, Helen Amara Anigbogu, Nnamdi Mbanefo Department of Animal Nutrition and Forage Science College of Animal Science and Production Michael Okpara University of Agriculture School of Biosystems and Food Engineering University College Dublin Pig Development Unit TEAGASC Computational and Bio-Simulation Research Group University of Calabar Environment Soil and Land Use Department TEAGASC Department of Food Science College of Applied Food Science and Technology Michael Okpara University of Agriculture Department of Animal Nutrition and Forage Science Coordinator Life-Enzyme and Fine Chemical Research Michael Okpara University of Agriculture

In intensive poultry production, particularly in developing countries like Nigeria, addressing the issues of agricultural waste and feed costs for farmers is crucial. This study explores a solution by incorporating cassava waste into broiler chicken diets. The research examines its effects on economic factors, growth performance, carcass yield, and agricultural waste utilization over 8 weeks. Three hundred broiler chickens were divided into three groups: a control group without cassava waste and two treatment groups with 10% and 15% cassava waste inclusion. Results showed that a 10% inclusion improved key performance indicators such as weight gain, feed intake, feed conversion ratio, and carcass weight, while a 15% inclusion was less efficient than the control. Economically, diets with 10% and 15% cassava tuber waste were more cost-effective than the control, emphasizing the economic benefits of cassava-based diets for broiler chickens, and offering a sustainable, cost-efficient feeding option for poultry farmers. © 2024 The Authors. Animal research and One Health published by John Wiley & Sons Australia, Ltd on behalf of Institute of Animal science, Chinese Academy of Agricultural sciences.

关键词： agricultural waste utilization economics growth nutrition poultry

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Multi-phase-field simulation of austenite peritectic solidification based on a ferrite grain

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Chinese Physics B 2021年第1期30卷 572-577页

作者： Chao Yang Jing Wang Junsheng Wang Yu Liu Guomin Han Haifeng Song Houbing Huang School of Materials Science and Engineering Beijing Institute of TechnologyBeijing 100081China Advanced Research Institute of Multidisciplinary Science Beijing Institute of TechnologyBeijing 100081China Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China Software Center for High Performance Numerical Simulation China Academy of Engineering PhysicsBeijing 100088China

A multi-phase-field model is implemented to investigate the peritectic solidification of Fe-C alloy. The nucleation mode of austenite is based on the local driving force, and two different thicknesses of the primary austenite on the surface of the ferrite equiaxed crystal grain are used as the initial conditions. The simulation shows the multiple interactions of ferrite, austenite, and liquid phases, and the effects of carbon diffusion, which presents the non-equilibrium dynamic process during Fe-C peritectic solidification at the mesoscopic scale. This work not only reveals the influence of the austenite nucleation position, but also clarifies the formation mechanism of liquid phase channels and molten pools. Therefore, the present study contributes to the understanding of the micro-morphology and micro-segregation evolution mechanisms of Fe-C alloy during peritectic solidification.

关键词： multi-phase-field simulation morphology evolution peritectic solidification carbon diffusion Fe-C alloy

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Efficient and Stable Photoassisted Lithium‑Ion Battery Enabled by Photocathode with Synergistically Boosted Carriers Dynamics

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Nano-Micro Letters 2025年第3期17卷 440-454页

作者： Zelin Ma Shiyao Wang Zhuangzhuang Ma Juan Li Luomeng Zhao Zhihuan Li Shiyuan Wang Yazhou Shuang Jiulong Wang Fang Wang Weiwei Xia Jie Jian Yibo He Junjie Wang Pengfei Guo Hongqiang Wang State Key Laboratory of Solidification Processing Center for Nano Energy MaterialsSchool of Materials Science and EngineeringNorthwestern Polytechnical University and Shaanxi Joint Laboratory of Graphene(NPU)Xi’an 710072People’s Republic of China State Key Laboratory of Solidification Processing School of Materials Science and Engineering DepartmentNorthwestern Polytechnical UniversityXi’an 710072People’s Republic of China State Key Laboratory of Solidification Processing Center of Advanced Lubrication and Seal MaterialsSchool of Materials Science and EngineeringNorthwestern Polytechnical UniversityXi’an 710072People’s Republic of China Research and Development Institute of Northwestern Polytechnical University in Shenzhen Shenzhen 518063People’s Republic of China Key Laboratory of Applied Surface and Colloid Chemistry Shaanxi Key Laboratory for Advanced Energy DevicesShaanxi Engineering Lab for Advanced Energy TechnologySchool of Materials Science and EngineeringNational Ministry of EducationShaanxi Normal UniversityXi’an 710119People’s Republic of China

Efficient and stable photocathodes with versatility are of significance in photoassisted lithium-ion batteries(PLIBs),while there is always a request on fast carrier transport in electrochemical active *** work proposes a general approach of creating bulk heterojunction to boost the carrier mobility of photocathodes by simply laser assisted embedding of plasmonic *** employed in PLIBs,it was found effective for synchronously enhanced photocharge separation and transport in light charging ***,experimental photon spectroscopy,finite difference time domain method simulation and theoretical analyses demonstrate that the improved carrier dynamics are driven by the plasmonic-induced hot electron injection from metal to TiO_(2),as well as the enhanced conductivity in TiO2 matrix due to the formation of oxygen vacancies after Schottky *** from these merits,several benchmark values in performance of TiO2-based photocathode applied in PLIBs are set,including the capacity of 276 mAh g^(−1) at 0.2 A g^(−1) under illumination,photoconversion efficiency of 1.276%at 3 A g^(−1),less capacity and Columbic efficiency loss even through 200 *** results exemplify the potential of the bulk heterojunction strategy in developing highly efficient and stable photoassisted energy storage systems.

关键词： Photoassisted lithium-ion batteries Bulk heterojunction Carrier dynamics TiO2 nanofiber Plasmonic metal nanocrystals

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Polarization effect on molecular ionization and Rydberg-state excitation in laser fields

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Optics Express 2025年第10期33卷 21796-21806页

作者： Hu, Shilin Yi, Xiaopeng Guo, Li Li, Pengcheng Chen, Jing Research Center for Advanced Optics and Photoelectronics Department of Physics College of Science Shantou University Guangdong Shantou515063 China Key Laboratory of Intelligent Manufacturing Technology of MOE Shantou University Guangdong Shantou515063 China Institute of Applied Physics and Computational Mathematics P.O. Box 8009 Beijing100088 China Department of Physics Shanghai Normal University Shanghai200234 China Department of Modern Physics Hefei National Research Center for Physical Sciences School of Physical Sciences University of Science and Technology of China Hefei230026 China Hefei National Laboratory Hefei230088 China

We have studied the impact of the dynamic core-electron polarization on molecular ionization and Rydberg-state excitation for CO molecules subjected to different laser pulses by numerically solving the three-dimensional time-dependent Schrödinger equations (TDSE) and semiclassical simulations. It is found that the ionization and the Rydberg-state excitation prefer to occur for the peak electric field pointing from C nucleus to O nucleus if the multielectron polarization effect is included, which are consistent with previous experimental observations. In addition, the electron tends to occupy the low-lying excited states after the occurrence of tunneling and the excitation yield increases relatively with respect to the ionization probability if the polarization effect is considered, and the above intriguing features are ascribed to the facts that the tunneling exit becomes closer to the core due to the polarization effect. © 2025 Optica Publishing Group under the terms of the Optica Open Access Publishing Agreement.

关键词： Schrodinger equation

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Photocatalytic performance of water-soluble nucleobase-functionalized molybdenum disulfide nanocomposite against methyl blue dye

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Polymer 2024年 308卷

作者： Melaku, Ashenafi Zeleke Cheng, Chih-Chia Department of Chemistry College of Natural and Computational Sciences Woldia University Ethiopia Graduate Institute of Applied Science and Technology National Taiwan University of Science and Technology Taipei10607 Taiwan Advanced Membrane Materials Research Center National Taiwan University of Science and Technology Taipei10607 Taiwan

This report indicates the applicability of an ecofriendly and low cost modified MoS2 nanocomposite as photocatalytic degradation of organic dye from wastewater. The synthesized MoS2 nanocomposite, specifically the Cy-80 % and E-MoS2, demonstrated a high photodegradation efficiency of methyl blue dye in wastewater under UV light irradiation. The incorporation of a nucleobase-containing polymer within the MoS2 structure led to enhanced photocatalytic performance by creating separate wide surface areas and abundant active sites for efficient electron-hole pair separation. The obtained nanocomposite showed superior degradation efficiency compared to aqueous phase exfoliated MoS2 alone (75.6 %), with a photodegradation efficiency of up to 98.7 % within 60 min of UV light irradiation. Furthermore, the Cy-PPG modified MoS2 nanocomposite exhibited significant degradation efficiency over multiple cycles, making it a promising material for the degradation of dye-containing wastewater using visible irradiation sources. © 2024 Elsevier Ltd

关键词： Reusability

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Enhanced bifunctional catalytic activities of N-doped graphene by Ni in a 3D trimodal nanoporous nanotubular network and its ultralong cycling performance in Zn-air batteries

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Journal of Energy Chemistry 2022年第3期31卷 466-473,I0013页

作者： Yanyi Zhang Xiang-Peng Kong Xiaorong Lin Kailong Hu Weiwei Zhao Guoqiang Xie Xi Lin Xingjun Liu Yoshikazu Ito Hua-Jun Qiu School of Materials Science and Engineering Harbin Institute of TechnologyShenzhen 518055GuangdongChina Shenzhen R&D Center for Al-based Hydrogen Hydrolysis Materials Shenzhen 518055GuangdongChina State Key Laboratory of Advanced Welding and Joining Harbin Institute of TechnologyHarbin 150001HeilongjiangChina Blockchain Development and Research Institute Harbin Institute of TechnologyShenzhen 518055GuangdongChina Institute of Applied Physics Graduate School of Pure and Applied SciencesUniversity of TsukubaTsukuba 305-8573Japan

Free-standing and fexible air electrodes with long-lasting bifunctional activities for both the oxygen reduction reaction(ORR)and the oxygen evolution reaction(OER)are crucial to the development of wearable Zn-air rechargeable *** this work,we synthesize a fexible air electrode consisting of 3D nanoporous N-doped graphene with trimodal shells and Ni particles through repeated chemical vapor deposition(CVD)and acidic etching *** results indicate that such trimodal graphene morphology significantly enhances the active N-dopant sites and graphene-coated Ni surface,which consequentially boosts both the ORR and OER activities,as well as catalytic ***-principles density functional theory(DFT)calculations reveal the synergetic effects between the Ni and the N-doped graphene;namely,the Ni nanoparticles boost the bifunctional activities of the coated N-doped graphene,and in turn the graphene-covering layers enhance the stability of *** to the better protection from the triple graphene shells,our trimodal N-doped graphene/Ni-based Zn-air battery can be stably discharged/recharged beyond 2500 h with low *** is reasonable to expect that such freestanding trimodal graphene/Ni would be promising in many fexible energy conversion/storage devices.

关键词： Triple shells Bifunctional Hierarchical Cycling durability ORR/OER

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Low-Temperature Direct Growth of Nanocrystalline Multilayer Graphene on Silver with Long-Term Surface Passivation

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ACS applied Materials and Interfaces 2023年第7期15卷 9883-9891页

作者： Lu, Chen-Hsuan Shang, Kuang-Ming Lee, Shi-Ri Leu, Chyi-Ming Tai, Yu-Chong Yeh, Nai-Chang Department of Applied Physics and Materials Science California Institute of Technology PasadenaCA91125 United States Department of Medical Engineering California Institute of Technology PasadenaCA91125 United States Department of Electron Microscopy Development and Application Division of Platform Technology for Advanced Materials Material and Chemical Research Laboratories Industrial Technology Research Institute Hsinchu31057 Taiwan Material and Chemical Research Laboratories Industrial Technology Research Institute Hsinchu31057 Taiwan Department of Electrical Engineering California Institute of Technology PasadenaCA91125 United States Department of Physics California Institute of Technology PasadenaCA91125 United States Department of Physics National Taiwan Normal University Taipei City106 Taiwan

A wide variety of transition metals, including copper and gold, have been successfully used as substrates for graphene growth. On the other hand, it has been challenging to grow graphene on silver, so realistic applications by combining graphene and silver for improved electrode stability and enhanced surface plasmon resonance in organic light-emitting diodes and biosensing have not been realized to date. Here, we demonstrate the surface passivation of silver through the single-step rapid growth of nanocrystalline multilayer graphene on silver via low-temperature plasma-enhanced chemical vapor deposition (PECVD). The effect of the growth time on the graphene quality and the underlying silver characteristics is investigated by Raman spectroscopy, X-ray diffraction, atomic force microscopy, X-ray photoelectron spectroscopy (XPS), and cross-sectional annular dark-field scanning transmission electron microscopy (ADF-STEM). These results reveal nanocrystalline graphene structures with turbostratic layer stacking. Based on the XPS and ADF-STEM results, a PECVD growth mechanism of graphene on silver is proposed. The multilayer graphene also provides excellent long-term protection of the underlying silver surface from oxidation after 5 months of air exposure. This development thus paves the way toward realizing technological applications based on graphene-protected silver surfaces and electrodes as well as hybrid graphene-silver plasmonics. © 2023 The Authors. Published by American Chemical Society.

关键词： Graphene

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