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26th Annual Computational Neuroscience Meeting (CNS*2017): Part 3 Antwerp, Belgium. 15-20 July 2017 Abstracts

BMC NEUROscience 2017年第SUPPL 1期18卷 95-176页

作者： [Anonymous] Department of Neuroscience Yale University New Haven CT 06520 USA Department Physiology & Pharmacology SUNY Downstate Brooklyn NY 11203 USA NYU School of Engineering 6 MetroTech Center Brooklyn NY 11201 USA Departament de Matemàtica Aplicada Universitat Politècnica de Catalunya Barcelona 08028 Spain Institut de Neurobiologie de la Méditerrannée (INMED) INSERM UMR901 Aix-Marseille Univ Marseille France Center of Neural Science New York University New York NY USA Aix-Marseille Univ INSERM INS Inst Neurosci Syst Marseille France Laboratoire de Physique Théorique et Modélisation CNRS UMR 8089 Université de Cergy-Pontoise 95300 Cergy-Pontoise Cedex France Department of Mathematics and Computer Science ENSAT Abdelmalek Essaadi’s University Tangier Morocco Laboratory of Natural Computation Department of Information and Electrical Engineering and Applied Mathematics University of Salerno 84084 Fisciano SA Italy Department of Medicine University of Salerno 84083 Lancusi SA Italy Dipartimento di Fisica Università degli Studi Aldo Moro Bari and INFN Sezione Di Bari Italy Data Analysis Department Ghent University Ghent Belgium Coma Science Group University of Liège Liège Belgium Cruces Hospital and Ikerbasque Research Center Bilbao Spain BIOtech Department of Industrial Engineering University of Trento and IRCS-PAT FBK 38010 Trento Italy Department of Data Analysis Ghent University Ghent 9000 Belgium The Wellcome Trust Centre for Neuroimaging University College London London WC1N 3BG UK Department of Electronic Engineering NED University of Engineering and Technology Karachi Pakistan Blue Brain Project École Polytechnique Fédérale de Lausanne Lausanne Switzerland Departement of Mathematics Swansea University Swansea Wales UK Laboratory for Topology and Neuroscience at the Brain Mind Institute École polytechnique fédérale de Lausanne Lausanne Switzerland Institute of Mathematics University of Aberdeen Aberdeen Scotland UK Department of Integrativ

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A Compartmentalized Nanoreactor Formed by Interfacial Hydrogelation for Cascade Enzyme Catalytic Therapy

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Angewandte Chemie 2023年第15期135卷

作者： Xingyue He Qing Wu Chen Hou Min Hu Qigang Wang Xia Wang School of Chemical Science and Engineering Tongji University Shanghai 200092 China Translational Research Institute of Brain and Brain-Like Intelligence Shanghai Fourth People's Hospital School of Medicine Tongji University Shanghai 200434 China Contribution: Data curation (lead) Formal analysis (lead) Methodology (lead) Writing - original draft (lead) School of Materials Science and Engineering Shanghai University Shanghai 200444 China Contribution: Formal analysis (equal) Investigation (equal) Methodology (equal) Shanghai Synchrotron Radiation Facility (SSRF) from Shanghai Advanced Research Institute Chinese Academy of Sciences Shanghai 201204 China Contribution: Data curation (supporting) Formal analysis (supporting) Methodology (supporting) Software (supporting) Writing - original draft (supporting) Contribution: Data curation (supporting) Formal analysis (supporting) Methodology (supporting) Contribution: Conceptualization (lead) Project administration (lead) Supervision (equal) Writing - review & editing (equal) Contribution: Conceptualization (lead) Project administration (lead) Supervision (lead) Writing - original draft (equal) Writing - review & editing (lead)

Some cellular enzymatic pathways are located within a single organelle, while most others involve enzymes that are located within multiple compartmentalized cellular organelles to realize the efficient multi-step enzymatic process. Herein, bioinspired by enzyme-mediated biosynthesis and biochemical defense, a compartmented nanoreactor (Burr-NCs@Gl SOD ) was constructed through a self-confined catalysis strategy with burr defect-engineered molybdenum disulfide/Prussian blue analogues (MoS 2 /PBA) and an interfacial diffusion-controlled hydrogel network. The specific catalytic mechanism of the laccase-like superactivity induced hydrogelation and cascade enzyme catalytic therapy were explored. The confined hydrogelation strategy introduces a versatile means for nanointerface functionalization and provides insight into biological construction of simulated enzymes with comparable activity and also the specificity to natural enzymes.

关键词： Cascade Catalysis Enzymatic Hydrogelation Interfacial Functionalization Tumor Therapy

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One-Handed Helical Polyacetylenes Bearing Axially-Chiral 2-Arylpyridyl-N-Oxide Units for Efficient Chromatographic Enantioseparation of Chiral Aromatic and Aliphatic Alcohols

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Angewandte Chemie 2023年第31期135卷

作者： Dr. Tomoyuki Ikai Dr. Masaki Ito Dr. Kosuke Oki Dr. Nozomu Suzuki Prof. Eiji Yashima Department of Molecular and Macromolecular Chemistry Graduate School of Engineering Nagoya University Chikusa-ku Nagoya 464-8603 Japan Precursory Research for Embryonic Science and Technology (PRESTO) Japan Science and Technology Agency (JST) Kawaguchi Saitama 332-0012 Japan Contribution: Conceptualization (equal) Funding acquisition (supporting) Project administration (equal) Supervision (equal) Writing - original draft (lead) Writing - review & editing (equal) Contribution: Data curation (lead) Formal analysis (lead) Contribution: Data curation (supporting) Software (supporting) Department of Human Studies Faculty of Arts and Humanities Shikoku Gakuin University Zentsuji Kagawa 765-8505 Japan Contribution: Formal analysis (supporting) Software (lead) Contribution: Conceptualization (equal) Funding acquisition (lead) Project administration (equal) Supervision (equal) Writing - review & editing (equal)

A series of poly(biarylylacetylene)s (PBAs) bearing axially-chiral ( S )-and ( R )-pyridyl- N -oxide residues with a methoxy, propoxy, or acetyloxy substituent at the 3-position of the biaryl units was synthesized. All the PBAs formed a preferred-handed helix, while the helical sense preference was varied depending on the substituents despite the same twist-sense of the biaryl units. Among them, the propoxy-bound helical PBA showed an exceptionally high chiral recognition ability as a chiral stationary phase (CSP) for high-performance liquid chromatography (HPLC) and efficiently resolved not only various chiral aromatic alcohols, but also a variety of chiral aliphatic alcohols; the latter still remains difficult to resolve by commercially-available CSPs in HPLC. Such practically-useful both handed helical PBA-based CSPs can be produced from the racemic PBA composed of fully racemic monomer units through deracemization of the biaryl units with a chiral alcohol.

关键词： Deracemization Enantioseparation Helical Polymers Helicity Memory Polyacetylenes

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Cl2⋅−Mediates Direct and Selective Conversion of Inert C(sp3)−H Bonds into Aldehydes/Ketones

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Angewandte Chemie 2023年第36期135卷

作者： Dr. Qinhua Zhang Dr. Bo An Dr. Yu Lei Zhixiao Gao Dr. Haonan Zhang Prof. Sheng Xue Prof. Xin Jin Prof. Wengang Xu Zihan Wu Prof. Mingbo Wu Prof. Xin Yang Prof. Wenting Wu State Key Laboratory of Heavy Oil Processing Institute of New Energy College of Chemical Engineering China University of Petroleum (East China) Qingdao 266580 P. R. China Contribution: Data curation (lead) Investigation (lead) Methodology (lead) Software (lead) Writing - original draft (lead) Contribution: Data curation (supporting) Software (supporting) Guangdong Provincial Key Laboratory of Environmental Pollution Control and Remediation Technology School of Environmental Science and Engineering Sun Yat-sen University Guangzhou 510275 China Contribution: Data curation (supporting) Investigation (supporting) Contribution: Resources (supporting) Software (supporting) Contribution: Data curation (supporting) Validation (supporting) Institute for Translational Medicine The Affiliated Hospital of Qingdao University College of Medicine Qingdao University Qingdao 266021 P. R. China Contribution: Conceptualization (supporting) Resources (supporting) Contribution: Formal analysis (supporting) Resources (supporting) Contribution: Investigation (supporting) Methodology (supporting) Contribution: Data curation (supporting) Contribution: Funding acquisition (lead) Project administration (lead) Supervision (lead) Writing - review & editing (lead) Contribution: Investigation (equal) Methodology (equal) Writing - review & editing (equal) Contribution: Formal analysis (lead) Project administration (lead) Supervision (lead) Writing - review & editing (lead)

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On the Conformation of Dimeric Acceptors and Their Polymer Solar Cells with Efficiency over 18 %

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Angewandte Chemie 2023年第45期135卷

作者： Jingnan Wu Zhaoheng Ling Leandro R. Franco Sang Young Jeong Zewdneh Genene Josué Mena Si Chen Cailing Chen Prof. C. Moyses Araujo Prof. Cleber F. N. Marchiori Joost Kimpel Xiaoming Chang Furkan H. Isikgor Qiaonan Chen Hendrik Faber Prof. Yu Han Frédéric Laquai Prof. Maojie Zhang Prof. Han Young Woo Prof. Donghong Yu Prof. Thomas D. Anthopoulos Prof. Ergang Wang Department of Chemistry and Chemical Engineering Chalmers University of Technology 41296 Göteborg Sweden Department of Chemistry and Bioscience Aalborg University 9220 Aalborg Denmark Contribution: Conceptualization (lead) Data curation (lead) Formal analysis (lead) Writing - original draft (lead) Writing - review & editing (lead) King Abdullah University of Science and Technology (KAUST) KAUST Solar Center Thuwal 23955 Saudi Arabia Contribution: Data curation (lead) Formal analysis (lead) Writing - original draft (equal) Writing - review & editing (equal) Department of Engineering and Physics Karlstad University 65188 Karlstad Sweden Contribution: Data curation (equal) Writing - review & editing (equal) Department of Chemistry Korea University Seoul 02841 (Republic of Korea Contribution: Data curation (equal) Formal analysis (equal) Advanced Membranes and Porous Materials Center Physical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal 23955-6900 Saudi Arabia Contribution: Data curation (equal) Methodology (equal) Materials Theory Division Department of Physics and Astronomy Uppsala University 75120 Uppsala Sweden Contribution: Data curation (equal) Funding acquisition (equal) Software (equal) Writing - review & editing (equal) Contribution: Data curation (equal) Methodology (equal) Writing - review & editing (equal) Contribution: Data curation (equal) Writing - review & editing (supporting) Contribution: Data curation (equal) Methodology (supporting) Contribution: Data curation (equal) Contribution: Data curation (supporting) Funding acquisition (supporting) National Engineering Research Center for Colloidal Materials School of Chemistry & Chemical Engineering Shandong University Jinan Shandong 250100 China Contribution: Data curation (equal) Funding acquisition (supporting) Contribution: Data curation (equal) Funding acquisition (supporting) Writing - review & editing (supporting) Contribution: Data curation (equal) Fu

The determination of molecular conformations of oligomeric acceptors (OAs) and their impact on molecular packing are crucial for understanding the photovoltaic performance of their resulting polymer solar cells (PSCs) but have not been well studied yet. Herein, we synthesized two dimeric acceptor materials, DIBP3F-Se and DIBP3F-S, which bridged two segments of Y6-derivatives by selenophene and thiophene, respectively. Theoretical simulation and experimental 1D and 2D NMR spectroscopic studies prove that both dimers exhibit O -shaped conformations other than S - or U -shaped counter-ones. Notably, this O -shaped conformation is likely governed by a distinctive “conformational lock” mechanism, arising from the intensified intramolecular π–π interactions among their two terminal groups within the dimers. PSCs based on DIBP3F-Se deliver a maximum efficiency of 18.09 %, outperforming DIBP3F-S-based cells (16.11 %) and ranking among the highest efficiencies for OA-based PSCs. This work demonstrates a facile method to obtain OA conformations and highlights the potential of dimeric acceptors for high-performance PSCs.

关键词： Acceptor Molecular Conformation Oligomer Selenophene Solar Cells

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Amorphous Mo-doped NiS0.5Se0.5Nanosheets@Crystalline NiS0.5Se0.5Nanorods for High Current-density Electrocatalytic Water Splitting in Neutral Media

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Angewandte Chemie 2022年第6期135卷

作者： Dr. Yang Wang Dr. Xiaopeng Li Dr. Zhong Huang Dr. Haozhi Wang Dr. Zelin Chen Dr. Jinfeng Zhang Prof. Xuerong Zheng Prof. Yida Deng Prof. Wenbin Hu State Key Laboratory of Marine Resource Utilization in South China Sea School of Materials Science and Engineering Hainan University Haikou 570228 P. R. China Contribution: Data curation (lead) Investigation (lead) Methodology (lead) Validation (lead) Writing - original draft (lead) School of Materials Science and Engineering Tianjin Key Laboratory of Building Green Functional Materials Tianjin Chengjian University Tianjin 300384 China Contribution: Formal analysis (equal) State Key Laboratory of Marine Resource Utilization in South China Sea College of Information and Communication Engineering Hainan University Haikou 570228 P. R. China Contribution: Methodology (equal) Software (equal) Validation (equal) Contribution: Methodology (equal) Software (equal) School of Materials Science and Engineering Tianjin Key Laboratory of Composite and Functional Materials Key Laboratory of Advanced Ceramics and Machining Technology of Ministry of Education Tianjin University Tianjin 300072 P. R. China Contribution: Methodology (equal) Contribution: Conceptualization (equal) Investigation (equal) Supervision (equal) Contribution: Funding acquisition (lead) Supervision (equal) Contribution: Funding acquisition (supporting)

It is vitally important to develop highly active, robust and low-cost transition metal-based electrocatalysts for overall water splitting in neutral solution especially at large current density. In this work, amorphous Mo-doped NiS 0.5 Se 0.5 nanosheets@crystalline NiS 0.5 Se 0.5 nanorods (Am−Mo−NiS 0.5 Se 0.5 ) was synthesized using a facil one-step strategy. In phosphate buffer saline solution, the Am−Mo−NiS 0.5 Se 0.5 shows tiny overpotentials of 48 and 209 mV for hydrogen evolution reaction (HER), 238 and 514 mV for oxygen evolution reaction (OER) at 10 and 1000 mA cm −2 , respectively. Moreover, Am−Mo−NiS 0.5 Se 0.5 delivers excellent stability for at least 300 h without obvious degradation. Theoretical calculations revealed that the Ni sites in the defect-rich amorphous structure of Am−Mo−NiS 0.5 Se 0.5 owns higher electron state density and strengthened the binding energy of H 2 O, which will optimize H adsorption/desorption energy barriers and reduce the adsorption energy of OER determining step.

关键词： Amorphous Crystalline High-Current-Density Neutral Environment Water Splitting

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The SCIP optimization suite 8.0

arXiv

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arXiv 2021年

作者： Bestuzheva, Ksenia Besançon, Mathieu Chen, Wei-Kun Chmiela, Antonia Donkiewicz, Tim Van Doornmalen, Jasper Eifler, Leon Gaul, Oliver Gamrath, Gerald Gleixner, Ambros Gottwald, Leona Graczyk, Christoph Halbig, Katrin Hoen, Alexander Hojny, Christopher Van Der Hulst, Rolf Koch, Thorsten Lübbecke, Marco Maher, Stephen J. Matter, Frederic Mühmer, Erik Müller, Benjamin Pfetsch, Marc E. Rehfeldt, Daniel Schlein, Steffan Schlösser, Franziska Serrano, Felipe Shinano, Yuji Sofranac, Boro Turner, Mark Vigerske, Stefan Wegscheider, Fabian Wellner, Philipp Weninger, Dieter Witzig, Jakob Zuse Institute Berlin Department AIS2T Takustr. 7 Berlin14195 Germany School of Mathematics and Statistics Beijing Institute of Technology Beijing100081 China RWTH Aachen University Lehrstuhl für Operations Research Kackertstr. 7 Aachen52072 Germany Technische Universiteit Eindhoven Department of Mathematics and Computer Science P.O. Box 513 Eindhoven5600 MB Netherlands I2DAMO GmbH Englerallee 19 Berlin14195 Germany Friedrich-Alexander Universität Erlangen-Nürnberg Department of Data Science Cauerstr. 11 Erlangen91058 Germany University of Twente Department of Discrete Mathematics and Mathematical Programming P.O. Box 217 Enschede7500 AE Netherlands Technische Universität Berlin Software and Algorithms for Discrete Optimization Straße des 17. Juni 135 Berlin10623 Germany Zuse Institute Berlin Department A2IM Takustr. 7 Berlin14195 Germany University of Exeter College of Engineering Mathematics and Physical Sciences Exeter United Kingdom Technische Universität Darmstadt Fachbereich Mathematik Dolivostr. 15 Darmstadt64293 Germany Technische Universität Berlin Straße des 17. Juni 135 Berlin10623 Germany Software and Algorithms for Discrete Optimization Institute of Mathematics Technische Universität Berlin Straße des 17. Juni 135 Berlin10623 Germany GAMS Software GmbH C/o Zuse Institute Berlin Department AIS2T Takustr. 7 Berlin14195 Germany

The SCIP Optimization Suite provides a collection of software packages for mathematical optimization centered around the constraint integer programming framework SCIP. This paper discusses enhancements and extensions contained in version 8.0 of the SCIP Optimization Suite. Major updates in SCIP include improvements in symmetry handling and decomposition algorithms, new cutting planes, a new plugin type for cut selection, and a complete rework of the way nonlinear constraints are handled. Additionally, SCIP 8.0 now supports interfaces for Julia as well as Matlab. Further, UG now includes a unified framework to parallelize all solvers, a utility to analyze computational experiments has been added to GCG, dual solutions can be postsolved by PaPILO, new heuristics and presolving methods were added to SCIP-SDP, and additional problem classes and major performance improvements are available in *** Codes 90C05, 90C10, 90C11, 90C30, 90C90, 65Y05 Copyright © 2021, The Authors. All rights reserved.

关键词： Integer programming

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Enabling Research through the SCIP Optimization Suite 8.0

arXiv

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arXiv 2023年

作者： Bestuzheva, Ksenia Besançon, Mathieu Chen, Wei-Kun Chmiela, Antonia Donkiewicz, Tim van Doornmalen, Jasper Eifler, Leon Gaul, Oliver Gamrath, Gerald Gleixner, Ambros Gottwald, Leona Graczyk, Christoph Halbig, Katrin Hoen, Alexander Hojny, Christopher van der Hulst, Rolf Koch, Thorsten Lübbecke, Marco Maher, Stephen J. Matter, Frederic Mühmer, Erik Müller, Benjamin Pfetsch, Marc E. Rehfeldt, Daniel Schlein, Steffan Schlösser, Franziska Serrano, Felipe Shinano, Yuji Sofranac, Boro Turner, Mark Vigerske, Stefan Wegscheider, Fabian Wellner, Philipp Weninger, Dieter Witzig, Jakob Zuse Institute Berlin Department AIS2T Takustr. 7 Berlin14195 Germany ZIB-AIS2T Germany School of Mathematics and Statistics Beijing Institute of Technology Beijing100081 China RWTH Aachen University Lehrstuhl für Operations Research Kackertstr. 7 Aachen52072 Germany Eindhoven University of Technology Department of Mathematics and Computer Science Netherlands ZIB-AIS2T I2DAMO GmbH Englerallee 19 Berlin14195 Germany ZIB-AIS2T HTW Berlin Germany Friedrich-Alexander Universität Erlangen-Nürnberg Department of Data Science Cauerstr. 11 Erlangen91058 Germany University of Twente Department of Discrete Mathematics and Mathematical Programming P.O. Box 217 Enschede7500 AE Netherlands Technische Universität Berlin Software and Algorithms for Discrete Optimization Straße des 17. Juni 135 Berlin10623 Germany ZIB Department A2IM Takustr. 7 Berlin14195 Germany RWTH Aachen-Lehrstuhl für OR Germany University of Exeter College of Engineering Mathematics and Physical Sciences Exeter United Kingdom Technische Universität Darmstadt Fachbereich Mathematik Dolivostr. 15 Darmstadt64293 Germany TU Darmstadt Fachbereich Mathematik Germany ZIB-A2IM Germany TU Berlin Germany ZIB-A2IM Software and Algorithms for Discrete Optimization Institute of Mathematics TU Berlin Germany GAMS Software GmbH c/o ZIB-AIS2T Germany

The SCIP Optimization Suite provides a collection of software packages for mathematical optimization centered around the constraint integer programming framework SCIP. The focus of this paper is on the role of the SCIP Optimization Suite in supporting research. SCIP's main design principles are discussed, followed by a presentation of the latest performance improvements and developments in version 8.0, which serve both as examples of SCIP's application as a research tool and as a platform for further developments. Further, the paper gives an overview of interfaces to other programming and modeling languages, new features that expand the possibilities for user interaction with the framework, and the latest developments in several extensions built upon *** Codes 90C05, 90C10, 90C11, 90C30, 90C90, 65Y05 Copyright © 2023, The Authors. All rights reserved.

关键词： Integer programming

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Solar Hydrocarbons: Single-Step, Atmospheric-Pressure Synthesis of C2−C4Alkanes and Alkenes from CO2

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Angewandte Chemie 2023年第27期135卷

作者： Rui Song Zhao Li Jiuli Guo Paul N. Duchesne Chenyue Qiu Chengliang Mao Jia Jia Sanli Tang Yang-Fan Xu Wenzhe Zhou Lu Wang Wei Sun Xiaoliang Yan Liejin Guo Dengwei Jing Geoffrey A. Ozin International Research Center for Renewable Energy & State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an Shaanxi 710049 China Solar Fuels Group Department of Chemistry University of Toronto 80 St. George Street Toronto Ontario M5S 3H6 Canada Contribution: Conceptualization (equal) Data curation (lead) Formal analysis (lead) Investigation (lead) Methodology (lead) Writing - original draft (equal) Contribution: Data curation (supporting) Formal analysis (equal) Writing - original draft (supporting) School of Chemistry and Chemical Engineering Anyang Normal University Anyang Henan 455000 P. R. China Contribution: Data curation (supporting) Formal analysis (supporting) Methodology (equal) Software (supporting) Writing - original draft (supporting) Contribution: Data curation (supporting) Software (lead) Department of Materials Science and Engineering University of Toronto Toronto Ontario M5S 3E4 Canada Contribution: Data curation (supporting) Contribution: Conceptualization (supporting) Contribution: Formal analysis (supporting) Contribution: Methodology (supporting) State Key Laboratory of Silicon Materials and School of Materials Science and Engineering Zhejiang University Hangzhou Zhejiang 310058 China Contribution: Project administration (supporting) Contribution: Conceptualization (lead) Formal analysis (lead) Funding acquisition (equal) Project administration (equal) Supervision (equal) Writing - original draft (lead) Contribution: Conceptualization (lead) Funding acquisition (equal) Project administration (equal) Writing - original draft (lead)

Cobalt ferrite (CoFe 2 O 4 ) spinel has been found to produce C 2 −C 4 hydrocarbons in a single-step, ambient-pressure, photocatalytic hydrogenation of CO 2 with a rate of 1.1 mmol g −1 h −1 , selectivity of 29.8 % and conversion yield of 12.9 %. On stream the CoFe 2 O 4 reconstructs to a CoFe−CoFe 2 O 4 alloy-spinel nanocomposite which facilitates the light-assisted transformation of CO 2 to CO and hydrogenation of the CO to C 2 −C 4 hydrocarbons. Promising results obtained from a laboratory demonstrator bode well for the development of a solar hydrocarbon pilot refinery.

关键词： C2−C4 Hydrocarbons CO2 Hydrogenation Cobalt Ferrite Photocatalysis

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Reversible Ammonium Ion Intercalation/de-intercalation with Crystal Water Promotion Effect in Layered VOPO4⋅2 H2O**

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Angewandte Chemie 2023年第24期135卷

作者： Dr. Fei Ye Ruilvjing Pang Chengjie Lu Qiang Liu Prof. Yuping Wu Dr. Renzhi Ma Prof. Linfeng Hu School of Materials Science and Engineering Southeast University Nanjing 211189 China Contribution: Conceptualization (equal) Data curation (equal) Formal analysis (lead) Investigation (lead) Writing - original draft (equal) Contribution: Data curation (lead) Formal analysis (lead) Validation (lead) Contribution: Software (lead) Writing - original draft (supporting) Contribution: Formal analysis (equal) Investigation (equal) Software (equal) School of Energy and Environment Southeast University Nanjing 211189 P. R. China Contribution: Funding acquisition (equal) Writing - review & editing (equal) Research Center for Materials Nanoarchitectonics (MANA) National Institute for Materials Science (NIMS) Namiki 1–1 Tsukuba Ibaraki 305-0044 Japan Contribution: Conceptualization (lead) Formal analysis (equal) Writing - review & editing (equal) Contribution: Conceptualization (lead) Funding acquisition (lead) Project administration (lead) Supervision (lead) Visualization (lead) Writing - original draft (lead)

The non-metal NH 4 + carrier has attracted tremendous interests for aqueous energy storage owing to its light molar mass and fast diffusion in aqueous electrolytes. Previous study inferred that NH 4 + ion storage in layered VOPO 4 ⋅2 H 2 O is impossible due to the removal of NH 4 + from NH 4 VOPO 4 leads to a phase change inevitably. Herein, we update this cognition and demonstrated highly reversible intercalation/de-intercalation behavior of NH 4 + in layered VOPO 4 ⋅2 H 2 O host. Satisfactory specific capacity of 154.6 mAh g −1 at 0.1 A g −1 and very stable discharge potential plateau at 0.4 V based on reference electrode was achieved in VOPO 4 ⋅2 H 2 O. A rocking-chair ammonium-ion full cell with the VOPO 4 ⋅2 H 2 O//2.0 M NH 4 OTf//PTCDI configuration exhibited a specific capacity of 55 mAh g −1 , an average operating voltage of about 1.0 V and excellent long-term cycling stability over 500 cycles with a coulombic efficiency of ≈99 %. Theoretical DFT calculations suggest a unique crystal water substitution process by ammonium ion during the intercalation process. Our results provide new insight into the intercalation/de-intercalation of NH 4 + ions in layered hydrated phosphates through crystal water enhancement effect.

关键词： Aqueous Ammonium-Ion Batteries Discharge Plateau Intercalation/De-Intercalation Layered Framework VOPO4⋅2 H2O

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