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SSRN 2023年

作者： Dong, Wenyong Sun, Yingxin Yoshida, Yoshiaki Endo, Takeshi Department of Mechanical Engineering Zhejiang University City College Hangzhou310015 China School of Chemical and Environmental Engineering Shanghai Institute of Technology Shanghai201418 China Department of Materials Science Faculty of Engineering Kyushu Institute of Technology Sensui-cho 1-1 Tobata-ku Kitakyushu Fukuoka804-8550 Japan Collaborative Research Centre for Green Materials on Environmental Technology Kyushu Institute of Technology 2-4 Hibikino Wakamatsu-ku Fukuoka Kitakyushu808-0196 Japan Molecular Engineering Institute Shiga University of Medical Science Seta Shiga Otsu520-2192 Japan

The aminolysis reactions of five-membered cyclic carbonate (5CC) catalyzed by mono- or bi-cyclic guanidines in various media were investigated systematically. Cyclic guanidines were prone to form dimers, in which the polarity of the reaction media and the cyclic ring structures of guanidine derivatives determined the binding strength of dimers. Extensive DFT calculations further give an insight into the optimized structures and binding energies of the dimers as a function of the polarity of the media © 2023, The Authors. All rights reserved.

关键词： Carbon dioxide

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Superionic surface Li-ion transport in carbonaceous materials

arXiv

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arXiv 2024年

作者： Zhou, Jianbin Wang, Shen Wu, Chaoshan Qi, Ji Wan, Hongli Lai, Shen Feng, Shijie Ko, Tsz Wai Liang, Zhaohui Zhou, Ke Harpak, Nimrod Solan, Nick Liu, Mengchen Hui, Zeyu Ai, Paulina J. Griffith, Kent Wang, Chunsheng Ong, Shyue Ping Yao, Yan Liu, Ping Department of Nanoengineering University of California San Diego La Jolla CA United States Materials Science and Engineering Program Texas Center for Superconductivity The University of Houston University of Houston HoustonTX United States Department of Chemical and Biomolecular Engineering University of Maryland College ParkMD United States Department of Chemistry and Biochemistry University of California San Diego La Jolla CA92093 United States The Bishop's School La Jolla CA92037 United States

Unlike Li-ion transport in the bulk of carbonaceous materials, little is known about Li-ion diffusion on their surface. In this study, we have discovered an ultra-fast Li-ion transport phenomenon on the surface of carbonaceous materials, particularly when they have limited Li insertion capacity along with a high surface area. This is exemplified by a carbon black, Ketjen Black (KB). An ionic conductivity of 18.1 mS cm-1 at room temperature is observed, far exceeding most solid-state ion conductors. Theoretical calculations reveal a low diffusion barrier for the surface Li species. The species is also identified as Li*, which features a partial positive charge. As a result, lithiated KB functions effectively as an interlayer between Li and solid-state electrolytes (SSE) to mitigate dendrite growth and cell shorting. This function is found to be electrolyte agnostic, effective for both sulfide and halide SSEs. Further, lithiated KB can act as a high-performance mixed ion/electron conductor that is thermodynamically stable at potentials near Li metal. A graphite anode mixed with KB instead of a solid electrolyte demonstrates full utilization with a capacity retention of ~85% over 300 cycles. The discovery of this surface-mediated ultra-fast Li-ion transport mechanism provides new directions for the design of solid-state ion conductors and solid-state batteries. Copyright © 2024, The Authors. All rights reserved.

关键词： Solid electrolytes

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Characterization of Pp-Waste and Pe-Waste Pyrolysis Oils by Ultra-High-Resolution Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

SSRN

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SSRN 2024年

作者： Ureel, Yannick Chacón-Patiño, Martha L. Kusenberg, Marvin Rodgers, Ryan P. Sabbe, Maarten K. Van Geem, Kevin M. Laboratory for Chemical Technology Department of Materials Textiles and Chemical Engineering Ghent University Gent Belgium Ion Cyclotron Resonance Program National High Magnetic Field Laboratory Florida State University TallahasseeFL32310 United States International Joint Laboratory for Complex Matrices Molecular Characterization iC2MC TRTG Harfleur France Department of Chemistry and Biochemistry Florida State University TallahasseeFL32308 United States

Increasing recycling rates of plastic waste is necessary to achieve a sustainable and climate-neutral chemical industry. For polyolefin waste, corresponding to 60% of plastic waste, chemical recycling via thermal pyrolysis is the most promising process. However, the hydrocarbon composition of these pyrolysis oils differs from conventional fossil-based feedstocks as they are heavier and more unsaturated. To unravel this complexity, comprehensive two-dimensional gas chromatography (GC × GC) is a powerful method. Nevertheless, even when using reversed-phase GC × GC-FID, there are still limitations in discerning the heavy unsaturated and aromatic compounds. An up-and-coming technique to fully characterize those analytically challenging heavy fractions is ultra-high-resolution Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR MS) coupled to soft ionization techniques, such as atmospheric pressure photoionization. In this work, FT-ICR MS proves to complement GC × GC-FID analyses effectively as it identifies heavy hydrocarbons, up to C85, and discerns a wide range of complex polycyclic aromatic hydrocarbons with up to seven aromatic rings. The polypropylene (PP) pyrolysis oil displayed clear signs of depolymerization reactions occurring during pyrolysis, both for the formation of olefins and diolefins. These observations highlight the added benefit of combining GC × GC-FID and FT-ICR MS to completely characterize plastic pyrolysis oils. © 2024, The Authors. All rights reserved.

关键词： Mass spectrometry

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Improving Photocatalytic Hydrogen Generation Via Highly Efficient Charge Separation in a G-C3n4/Bi2o2se Heterostructure

SSRN

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SSRN 2023年

作者： Lin, Ci Zhao, Xiaolong Xiao, Yejun Sattar, Shahid Tang, Lei Nairan, Adeela Guo, Yu Xia, Mingyu Zhang, Yingguang Canali, Carlo Maria Khan, Usman Leung, Dennis Y.C. Department of Mechanical Engineering University of Hong Kong Pokfulam Road Hong Kong State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian116023 China Department of Physics and Electrical Engineering Linnaeus University KalmarSE-39231 Sweden Tsinghua Shenzhen International Graduate School Tsinghua University Shenzhen518055 China Institute of Functional Porous Materials School of Materials Science and Engineering Zhejiang Sci-Tech University Hangzhou310018 China

Enabling highly efficient photocatalytic hydrogen production from solar-driven water splitting is of immense potential and environmental significance. However, the crucial issue of low utilization efficiency of photogenerated charges in most photocatalysts, such as polymeric graphitic carbon nitride, g-C3N4 (CN), hampers the overall photocatalytic activity and hinders practical applications. To surmount this parasitic phenomenon, we develop a heterojunction-based strategy that improves the charge separation efficiency in CN. The heterostructure is constructed between thermally exfoliated CN and liquid phase exfoliated Bi2O2Se (BOS) via a solution-phase, electrostatically driven self-assembly process. The robustly bound heterointerface and the properly aligned band positions, endow the composite with an enhanced charge separation efficiency. This confers the Pt-deposited heterostructure photocatalyst with a hydrogen production rate of 6481 µmol h-1 g-1, and an apparent quantum efficiency of 11.65% at 420 nm, which are up to 75% higher than Pt-deposited ECN. We validate the efficient charge separation effect and the prolonged lifetime of photogenerated carriers in the heterostructure using a series of comprehensive characterizations across multiple timescales, thus, elucidating the origin of the observed photocatalytic activity. This facile approach offers valuable insights into achieving more efficient utilization of photogenerated charges for photocatalysis by heterostructure engineering with materials of distinct electronic configurations. © 2023, The Authors. All rights reserved.

关键词： Heterojunctions

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Confined Heterojunction in Hollow-Structured TiO2and Its Directed Effect in Photodriven Seawater Splitting

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ACS Nano 2023年第18期17卷 18217-18226页

作者： Shi-Tian Xiao Si-Ming Wu Lu Wu Yu Dong Jia-Wen Liu Li-Ying Wang Xin-Yi Chen Yi-Tian Wang Ge Tian Gang-Gang Chang Menny Shalom Paolo Fornasiero Xiao-Yu Yang State Key Laboratory of Advanced Technology for Materials Synthesis and Processing & School of Materials Science and Engineering & School of Chemistry Chemical Engineering and Life Sciences & Shenzhen Research Institute & Laoshan Laboratory Wuhan University of Technology Wuhan 430070 China Hubei Collaborative Innovation Center for Advanced Organic Chemical Materials Ministry of Education Key Laboratory for the Synthesis and Application of Organic Functional Molecules College of Chemistry and Chemical Engineering Hubei University Wuhan 430062 China State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics National Center for Magnetic Resonance in Wuhan Wuhan Institute of Physics and Mathematics Innovation Academy for Precision Measurement Science and Technology Chinese Academy of Sciences Wuhan 430071 China Department of Chemistry and Ilse Katz Institute for Nanoscale Science and Technology Ben-Gurion University of the Negev Beer-Sheva 8410501 Israel Department of Chemical and Pharmaceutical Sciences University of Trieste and ICCOM-CNR and INSTM Trieste Research Units Via L. Giorgieri 1 34127 Trieste Italy

The high salinity of seawater often strongly affects the activity and stability of photocatalysts utilized for photodriven seawater splitting. The current investigation is focused on the photocatal...

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Crystal structure-controlled synthesis of NiMoO4/NiO hierarchical microspheres for high-performance supercapacitors and photocatalysts

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Journal of Energy Storage 2024年 97卷

作者： Lee, Kuen-Chan Huang, Jen-Hsien Wu, Yen-Ju Wang, Kuan-Syun Cho, Er-Chieh Hsu, Shih-Chieh Liu, Ting-Yu Department of Science Education National Taipei University of Education No. 134 Sec. 2 Heping E. Road Da-an District Taipei City106 Taiwan Ph.D. Program in Medical Neuroscience College of Medical Science and Technology Taipei Medical University 250 Wuxing Street Taipei City110 Taiwan Department of Green Material Technology Green Technology Research Institute CPC Corporation No.2 Zuonan Rd. Nanzi District Kaohsiung City81126 Taiwan 1-2-1 Sengen Tsukuba Ibaraki305-0047 Japan Department of Materials Engineering Ming Chi University of Technology New Taipei City243303 Taiwan School of Pharmacy College of Pharmacy Taipei Medical University 250 Wuxing Street Taipei City110 Taiwan Department of Chemical and Materials Engineering Tamkang University No. 151 Yingzhuan Road Tamsui District New Taipei City25137 Taiwan Department of Chemical Engineering and Materials Science Yuan Ze University Taoyuan City32003 Taiwan College of Engineering & Center for Sustainability and Energy Technologies Chang Gung University Taoyuan33302 Taiwan

Global environmental challenges and energy crises have driven researchers to develop multifunctional and highly efficient nanomaterials. This study presents dual-functional NiMoO4 (NMO)/NiO hierarchical microspheres that can serve as supercapacitors and photocatalysts prepared using a microwave-assisted hydrothermal method. The α- and β-phase contents of NMO can be regulated by controlling the post-annealing temperature and pH value of the precursor solution. The as-prepared NMO/NiO nanocomposites exhibited dual Faradaic redox reactions attributed to NMO and NiO, leading to remarkable supercapacitor performance. In addition, the constructed heterojunction between NMO and NiO also improved charge separation, leading to excellent photocatalytic capability. Based on the results, NMO with a higher β-phase content showed better supercapacitive and photocatalytic performance owing to its higher conductivity. The optimal NMO/NiO composite displayed a specific capacitance of 943 F g−1 at 1 A/g and excellent cycling stability, with 83.1 % retention at 5 A/g after 4000 cycles. Additionally, it demonstrated an outstanding photocatalytic capability for the degradation of methylene blue (MB), achieving a rate constant of (0.0113 min−1). © 2024 Elsevier Ltd

关键词： Supercapacitor

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Thermodynamic modeling of the LiCl-KCl-LaCl3 system with Bayesian model selection and uncertainty quantification

arXiv

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arXiv 2024年

作者： Gong, Rushi Shang, Shun-Li Goncharov, Vitaliy G. Cockrell, Cillian Trachenko, Kostya Bingham, Paul A. Guo, Xiaofeng Liu, Zi-Kui Department of Materials Science and Engineering The Pennsylvania State University University ParkPA16802 United States Department of Chemistry Washington State University PullmanWA99164 United States Materials Science and Engineering Program Washington State University PullmanWA99164 United States Nuclear Futures Institute Bangor University BangorLL57 1UT United Kingdom School of Physical and Chemical Sciences Queen Mary University of London Mile End Road LondonE1 4NS United Kingdom Materials and Engineering Research Institute Sheffield Hallam University SheffieldS1 1WB United Kingdom

Chloride molten salts are increasingly used in pyroprocessing techniques for the separation of lanthanides. Understanding thermodynamic properties of these salts is essential to predict their critical characteristics and optimize the separation process. Several thermodynamic models, including the associate model, the two-sublattice ionic model, and the modified quasichemical model with quadruplet approximation (MQMQA), have been utilized in the literature to capture the complexity of molten salts. In the present work, the Bayes factor is used to guide the model selection process for thermodynamic modeling of the KCl-LaCl3 system and provide statistical comparison of various models. The results indicate that the MQMQA model is the most favorable one based on available data. The LiCl-KCl-LaCl3 system has been further modelled with uncertainty quantification (UQ) using MQMQA with the thermodynamic properties of compounds in KCl-LaCl3 predicted by the quasiharmonic approach in terms of first-principles phonon calculations as a function of temperature. The calculated phase stability shows excellent agreement with experimental data, indicating that an appropriate thermodynamic model is important for accurately predicting critical characteristics of complex molten salts. © 2024, CC BY-NC-SA.

关键词： Lithium Chloride

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Solution‑Processed Transparent Conducting Electrodes for Flexible Organic Solar Cells with 16.61% Efficiency

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Nano-Micro Letters 2021年第3期13卷 39-52页

作者： Juanyong Wan Yonggao Xia Junfeng Fang Zhiguo Zhang Bingang Xu Jinzhao Wang Ling Ai Weijie Song Kwun Nam Hui Xi Fan Yongfang Li Ningbo Institute of Materials Technology and Engineering Chinese Academy of SciencesNingbo 315201People’s Republic of China School of Physics and Electronics Science Engineering Research Center of Nanophotonics and Advanced InstrumentMinistry of EducationEast China Normal UniversityShanghai 200241People’s Republic of China Beijing National Laboratory for Molecular Sciences CAS Key Laboratory of Organic SolidsInstitution of ChemistryChinese Academy of SciencesBeijing 100190People’s Republic of China Nanotechnology Center Institute of Textiles and ClothingThe Hong Kong Polytechnic UniversityHung HomKowloonHong Kong 999077People’s Republic of China Department of Material Science and Engineering Hubei UniversityWuhan 430062People’s Republic of China State Key Laboratory of Organic/Inorganic Composites Beijing Advanced Innovation Center for Soft Matter Science and EngineeringBeijing University of Chemical TechnologyBeijing 100029People’s Republic of China Joint Key Laboratory of the Ministry of Education Institute of Applied Physics and Materials EngineeringUniversity of MacaoAvenida da UniversidadeTaipaMacao SAR 999078People’s Republic of China

Nonfullerene organic solar cells(OSCs)have achieved breakthrough with pushing the efficiency exceeding 17%.While this shed light on OSC commercialization,high-performance flexible OSCs should be pursued through solution ***,we report a solution-processed flexible OSC based on a transparent conducting PEDOT:PSS anode doped with trifluoromethanesulfonic acid(CF3SO3H).Through a low-concentration and low-temperature CF3SO3H doping,the conducting polymer anodes exhibited a main sheet resistance of 35Ωsq−1(minimum value:32Ωsq−1),a raised work function(≈5.0 eV),a superior wettability,and a high electrical *** high work function minimized the energy level mismatch among the anodes,hole-transporting layers and electron-donors of the active layers,thereby leading to an enhanced carrier *** solution-processed flexible OSCs yielded a record-high efficiency of 16.41%(maximum value:16.61%).Besides,the flexible OSCs afforded the 1000 cyclic bending tests at the radius of 1.5 mm and the long-time thermal treatments at 85°C,demonstrating a high flexibility and a good thermal stability.

关键词： Solution-processed transparent conducting electrode Flexible organic solar cell PEDOT:PSS Trifluoromethanesulfonic acid doping Solution processing

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Combining Text Mining, in situ Characterization and ab initio Calculations to Rationalize BiFeO 3 Crystallization Pathways

SSRN

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SSRN 2023年

作者： Abdelsamie, Maged Hong, Kootak Cruse, Kevin Bartel, Christopher J. Baibakova, Viktoriia Trewartha, Amalie Jain, Anubhav Ceder, Gerbrand Sutter-Fella, Carolin M. Materials Sciences Division Lawrence Berkeley National Laboratory BerkeleyCA United States Chemical Sciences Division Lawrence Berkeley National Laboratory BerkeleyCA United States Department of Materials Science and Engineering Chonnam National University Gwangju61186 Korea Republic of Department of Materials Science and Engineering University of California BerkeleyCA United States Energy Technologies Area Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Molecular Foundry Division Lawrence Berkeley National Laboratory BerkeleyCA United States

The combination of three highly complementary scientific domains is demonstrated to rationalize bismuth ferrite (BiFeO3) [BFO] crystallization pathways: text mining to extract synthesis recipes from existing literature, in situ X-ray scattering to follow crystallization pathways of solution processed thin films, and ab initio calculations to develop a comprehensive understanding of thin-film formation from thermodynamic principles. Multiferroic BFO is chosen as an example material of interest for technological applications to demonstrate and validate this combined approach. Thermodynamic modeling showed that the production of a short-lived intermediate bismutite phase (Bi2O2CO3) influences the energies of competing reactions forming BFO and Bi2Fe4O9, increasing the thermodynamic driving force towards the formation of BFO relative to Bi2Fe4O9 impurity phase over a large temperature window. The tremendous synergy between the scientific domains is exemplified through the rational guidelines developed for controlling high quality and phase pure material synthesis. © 2023, The Authors. All rights reserved.

关键词： Bismuth compounds

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Annual research review of perovskite solar cells in 2023

材料展望（英文）

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材料展望（英文） 2024年第2期3卷 161-213页

作者： Qisen Zhou Xiaoxuan Liu Zonghao Liu Yanqing Zhu Jianfeng Lu Ziming Chen Canjie Li Jing Wang Qifan Xue Feifei He Jia Liang Hongyu Li Shenghao Wang Qidong Tai Yiqiang Zhang Jiehua Liu Chuantian Zuo Liming Ding Zhenghong Xiong Renhao Zheng Huimin Zhang Pengjun Zhao Xi Jin Pengfei Wu Fei Zhang Yan Jiang Huanping Zhou Jinsong Hu Yang Wang Yanlin Song Yaohua Mai Baomin Xu Shengzhong Liu Liyuan Han Wei Chen Wuhan National Laboratory for Optoelectronics Huazhong University of Science and TechnologyLuoyu Road 1037Wuhan 430074People's Republic of China Wuhan National Laboratory for Optoelectronics Huazhong University of Science and TechnologyLuoyu Road 1037Wuhan 430074People's Republic of China Optics Valley Laboratory Hubei 430074People's Republic of China State Key Laboratory of Silicate Materials for Architectures Wuhan University of TechnologyWuhan 430070People's Republic of China State Key Laboratory of Luminescent Materials and Devices Institute of Polymer Optoelectronic Materials and DevicesSchool of Materials Science and EngineeringSouth China University of TechnologyGuangzhou 510640People's Republic of China School of Materials and Energy Guangdong University of TechnologyGuangzhou 510006People's Republic of China Department of Materials Science State Key Laboratory of Photovoltaic Science and TechnologyFudan University220 Handan RoadShanghai 200433People's Republic of China Materials Genome Institute Shanghai UniversityShangda Rd.99Shanghai 200444People's Republic of China The Institute of Technological Sciences Wuhan UniversityWuhan 430072People's Republic of China College of Chemistry Zhengzhou UniversityZhengzhou 450001People's Republic of China Future Energy Laboratory School of Materials Science and EngineeringHefei University of TechnologyHefei 230009People's Republic of China Center for Excellence in Nanoscience(CAS) Key Laboratory of Nanosystem and Hierarchical Fabrication(CAS)National Center for Nanoscience and TechnologyBeijing 100190People's Republic of China School of Chemical Engineering Center for Antibonding Regulated CrystalsSungkyunkwan UniversitySuwon 16419Republic of Korea State Key Laboratory of Functional Materials and Devices for Special Environmental Conditions Xinjiang Key Laboratory of Electronic Information Materials and Devices Xinjiang Technical Institute of Physics & ChemistryCAS40-1 South Beijing RoadUrumqi 830011People's Republic of China S

Perovskite(PVK)solar cells(PSCs)have garnered considerable research interest owing to their cost-effectiveness and high efficiency.A systematic annual review of the research on PSCs is essential for gaining a comprehensive understanding of the current research ***,systematic analysis of the research papers on PSCs reporting key findings in 2023 was *** on the results,the papers were categorized into six classifications,including regular n-i-p PSCs,inverted p-i-n PSCs,PVK-based tandem solar cells,PVK solar modules,device stability,and lead toxicity and green ***,a detailed overview and summary of the annual research advancements within each classification were ***,this review serves as a valuable resource for guiding future research endeavors in the field of PSCs.

关键词： perovskite solar cells annual review systematic review

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