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SSRN 2024年

作者： Gurbanov, Atash V. Firoozbakht, Fateme Pourshirband, Nafiseh Sharafi-Badr, Paria Hayati, Payam Souri, Bagher Eshghi, Fazlolah Kaminsky, Werner Mahmoudi, Ghodrat Verpoort, Francis Centro de Química Estrutural Institute of Molecular Sciences Instituto Superior Técnico Universidade de Lisboa Av. Rovisco Pais Lisboa1049-001 Portugal Department of Chemistry Baku State University Z. Khalilov Str. 23 AZ Baku1148 Azerbaijan Department of Chemistry University of Isfahan Isfahan81746-73441 Iran Department of Chemistry Shahreza Branch Islamic Azad University P.O. Box 311-86145 Isfahan Shahreza Iran Department of Pharmacognosy and Pharmaceutical Biotechnology School of Pharmacy Iran University of Medical Sciences Tehran Iran PO Box 16846-13114 Tehran Iran Department of Chemistry Faculty of Sciences University of Sistan and Baluchestan Zahedan Iran Department of Chemistry College of Sciences Shiraz University Shiraz Iran X-ray Crystallography Laboratory University of Washington United States Department of Chemistry Faculty of Science University of Maragheh P.O. Box 55136-83111 Maragheh Iran State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China

The synthesis of novel metal-organic coordination polymers (MOCP) with the chemical formula [Mn2L(SCN)2(OH)2]***3OH [L=1,5-bis(pyridine-4-ylmethylene) carbonohydrazide] {1} was accomplished using two different techniques: solvothermal and sonochemical ultrasonic-assisted. An investigation was carried out to examine the impact of various factors such as reaction time, sonication power, temperature, and reactant concentration on the morphology and size of the crystals. The results showed an inverse relationship between these parameters and the morphology and size of 1. Interestingly, it was found that sonication power and temperature did not affect the crystals’ morphology and size. To further analyze the prepared microcrystals of MOCPs, SEM was utilized to examine their surface morphology, and XRD, elemental evaluation composition. The identification of the functional groups present in the prepared Mn-MOCPs was accomplished through the utilization of FT-IR spectroscopy. Subsequently, the calcination of 1 in an air atmosphere at 650°C led to the formation of Mn3O4 nanoparticles. The geometric and electronic structure of the MOCPs was evaluated using density functional theory (DFT). The utilization of molecular docking methodologies demonstrated that the best cavity of the human androgen receptor possessed an interaction energy of -116.3 kJ mol−1. This energy encompassed a combination of both bonding and non-bonding interactions. © 2024, The Authors. All rights reserved.

关键词： Density functional theory

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Erratum to ‘Converse flexoelectricity around ferroelectric domain walls’ [Acta Materialia 191 (2020) 158-165/A-19-2693R1]

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Acta Materialia 2020年 198卷 257-257页

作者： Y.J. Wang Y.L. Tang Y.L. Zhu Y.P. Feng X.L. Ma Shenyang National Laboratory for Materials Science Institute of Metal Research Chinese Academy of Sciences Wenhua Road 72 110016 Shenyang China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of Sciences Yuquan Road 19 100049 Beijing China State Key Lab of Advanced Processing and Recycling on Non-ferrous Metals Lanzhou University of Technology Langongping Road 287 730050 Lanzhou China

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Dual Ion Co-Insertion Induced Spontaneous and Reversible Phase Conversion Chemistry for Unprecedented Zn2+Storage

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Angewandte Chemie 2024年第2期137卷

作者： Xikun Zhang Junwei Zhang Dr. Haoxiang Yu Dr. Thomas L. Madanu Maoting Xia Dr. Pengcheng Xing Prof. Alexandru Vlad Prof. Jie Shu Prof. Bao-Lian Su School of Materials Science and Chemical Engineering Ningbo University 818 Fenghua road Ningbo Zhejiang 315211 China Laboratory of Inorganic Materials Chemistry (CMI) University of Namur 61 rue de Bruxelles Namur B-5000 Belgium Institute of Condensed Matter and Nanosciences Molecular Chemistry Materials and Catalysis Université Catholique de Louvain Louvain-la-Neuve B-1348 Belgium State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology 122 Luoshi road Wuhan Hubei 430070 China Clare Hall University of Cambridge Cambridge CB2 1EW UK

Prussian blue analogues are highly promising electrode materials due to their versatile electrochemical activity and low cost. However, they often suffer from severe structural damage caused by the Jahn–Teller distortion and dissolution of high-spin outer metal ions, resulting in poor cycle life. Material modification and electrolyte regulation have been the common approaches to address this issue, albeit with very limited success. We report here a novel and efficient strategy to preserve structural stability by co-inserting Co 2+ and Zn 2+ ions in KCo[Fe(CN) 6 ]. This co-insertion induced a spontaneous and reversible phase conversion by the replacement of low-spin inner ion (Fe 3+ ), which efficiently relieves structural damage caused by Jahn–Teller distortion and metal-ion dissolution, leading to an outstanding Zn 2+ storage capacity and an exceptional improvement of cycle life with a capacity retention of 97.7 % over 4400 cycles at 40 C. We also demonstrated the enhancement of co-intercalation on ion migration using a combined approach of experimental and density functional theory (DFT) calculations. This work provides an important progress to solve the cycle stability of Prussian blue analogues towards their practical application as electrode materials for aqueous batteries.

关键词： Prussian blue analogues Aqueous zinc ion battery Structural damage common ion effect Phase conversion

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Frontispiece: Hybrid Hydrogen-Bonded Organic Frameworks: Structures and Functional Applications

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Chemistry – A European Journal 2023年第14期29卷

作者： Ying Liu Prof. Ganggang Chang Dr. Fang Zheng Dr. Lihang Chen Prof. Qiwei Yang Prof. Qilong Ren Prof. Zongbi Bao Key Laboratory of Biomass Chemical Engineering of Ministry of Education College of Chemical and Biological Engineering Zhejiang University 38 Zheda Road Hangzhou Zhejiang Province 310027 P.R. China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing School of Chemistry Chemical Engineering and Life Science Wuhan University of Technology 122 Luoshi Road Wuhan Hubei Province 430070 P.R. China Institute of Zhejiang University-Quzhou 99 Zheda Road Quzhou Zhejiang Province 324000 P.R. China

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Interfacial Polymetallic Oxides and Hierarchical Porous Core–Shell Fibres for High Energy-Density Electrochemical Supercapacitors

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Angewandte Chemie 2022年第27期134卷

作者： Prof. Guan Wu Ziyang Ma Dr. Xingjiang Wu Xiaolin Zhu Dr. Zengming Man Prof. Wangyang Lu Prof. Jianhong Xu National Engineering Lab for Textile Fiber Materials & Processing Technology School of Materials Science and Engineering Zhejiang Sci-Tech University Hangzhou 310018 P. R. China Zhejiang Provincial Innovation Center of Advanced Textile Technology Shaoxing 312000 P. R. China State Key Laboratory of Materials-Oriented Chemical Engineering College of Chemical Engineering Nanjing Tech University Nanjing 210009 P. R. China The State Key Laboratory of Chemical Engineering Department of Chemical Engineering Tsinghua University Beijing 100084 P. R. China

Realizing high energy-density and actual applications of fibre-based electrochemical supercapacitors (FESCs) are pivotal but challenging, as the ability to construct advanced fibres for accelerating charges kinetic diffusion and Faradaic storage remain key bottlenecks. Here, we demonstrate high-performance FESCs based on hetero-structured polymetallic oxides/porous graphene core–sheath fibres, where the large pseudo-active polymetallic oxide (PMO) sheath is uniformly loaded on a hierarchical porous graphene fibre (PGF) core. Due to the abundant micro-/mesoporous pathways, large accessible surface, excellent redox activity and good interface electron conduction, the PMO-PGF possesses high areal capacitance (2959.78 mF cm −2 ) and manageable Faradaic reversibility in a 6 M KOH electrolyte. Furthermore, the PMO-PGF-based solid-state FESCs present high energy-density (187.22 μ Wh cm −2 ), long-life cycles (95.8 % capacitive retention after 20 000 cycles), diverse-powered capabilities and actual energy-supply applications.

关键词： Actual Applications Core–Shell Fibre Architecture Electrochemical Capacitors Polymetallic Oxides Porous Graphene

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Author Correction: Enhanced oxygen reduction with single-atomic-site iron catalysts for a zinc-air battery and hydrogen-air fuel cell

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Nature communications 2022年第1期13卷 921页

作者： Yuanjun Chen Shufang Ji Shu Zhao Wenxing Chen Juncai Dong Weng-Chon Cheong Rongan Shen Xiaodong Wen Lirong Zheng Alexandre I Rykov Shichang Cai Haolin Tang Zhongbin Zhuang Chen Chen Qing Peng Dingsheng Wang Yadong Li Department of Chemistry Tsinghua University 100084 Beijing China. Beijing Guyue New Materials Research Institute Beijing University of Technology 100124 Beijing China. Beijing Synchrotron Radiation Facility Institute of High Energy Physics Chinese Academy of Sciences 100049 Beijing China. State Key Laboratory of Coal Conversion Institute of Coal Chemistry Chinese Academy of Sciences 030001 Taiyuan China. Mössbauer Effect Data Center Dalian Institute of Chemical Physics Chinese Academy of Sciences 116023 Dalian China. State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology 430070 Wuhan China. State Key Lab of Organic-Inorganic Composites and Beijing Advanced Innovation Center for Soft Matter Science and Engineering Beijing University of Chemical Technology 100029 Beijing China. Department of Chemistry Tsinghua University 100084 Beijing China. wangdingsheng@***.

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Sabatier Relations in Electrocatalysts Based on High-entropy Alloys with Wide-distributed d-band Centers for Li-O2Batteries

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Angewandte Chemie 2023年第44期135卷

作者： Jiaming Tian Yuan Rao Wenhui Shi Jiawei Yang Wenjie Ning Haoyu Li Yonggang Yao Haoshen Zhou Shaohua Guo College of Engineering and Applied Sciences Jiangsu Key Laboratory of Artificial Functional Materials National Laboratory of Solid State Microstructures Collaborative Innovation Centre of Advanced Microstructures Frontiers Science Center for Critical Earth Material Cycling Nanjing University Nanjing 210093 P. R. China Lab of Power and Energy Storage Batteries Shenzhen Research Institute of Nanjing University Shenzhen 518057 P. R. China State Key Laboratory of Materials Processing and Die & Mould Technology School of Materials Science and Engineering Huazhong University of Science and Technology Wuhan 430074 China

Li-O 2 battery (LOB) is a promising “beyond Li-ion” technology with ultrahigh theoretical energy density (3457 Wh kg −1 ), while currently impeded by the sluggish cathodic kinetics of the reversible gas-solid reaction between O 2 and Li 2 O 2 . Despite many catalysts are developed for accelerating the conversion process, the lack of design guidance for achieving high performance makes catalysts exploring aleatory. The Sabatier principle is an acknowledged theory connecting the scaling relationship with heterogeneous catalytic activity, providing a tradeoff strategy for the topmost performance. Herein, a series of catalysts with wide-distributed d-band centers (i.e., wide range of adsorption strength) are elaborately constructed via high-entropy strategy, enabling an in-depth study of the Sabatier relations in electrocatalysts for LOBs. A volcano-type correlation of d-band center and catalytic activity emerges. Both theoretical and experimental results indicate that a moderate d-band center with appropriate adsorption strength propels the catalysts up to the top. As a demonstration of concept, the LOB using FeCoNiMnPtIr as catalyst provides an exceptional energy conversion efficiency of over 80 %, and works steadily for 2000 h with a high fixed specific capacity of 4000 mAh g −1 . This work certifies the applicability of Sabatier principle as a guidance for designing advanced heterogeneous catalysts assembled in LOBs.

关键词： High Entropy Li-O2 Batteries Oxygen Conversion Sabatier Principle d-Band Center

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Continuous Modulation of Electrocatalytic Oxygen Reduction Activities of Single-Atom Catalysts throughp-nJunction Rectification

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Angewandte Chemie 2022年第5期135卷

作者： Dr. Zechao Zhuang Lixue Xia Jiazhao Huang Dr. Peng Zhu Dr. Yong Li Dr. Chenliang Ye Prof. Minggang Xia Ruohan Yu Zhiquan Lang Jiexin Zhu Prof. Lirong Zheng Prof. Yu Wang Prof. Tianyou Zhai Prof. Yan Zhao Prof. Shiqiang Wei Prof. Jun Li Prof. Dingsheng Wang Prof. Yadong Li Department of Chemistry Tsinghua University Beijing 100084 China State Key Laboratory of Silicate Materials for Architectures International School of Materials Science and Engineering Wuhan University of Technology Wuhan 430070 China State Key Laboratory of Material Processing and Die & Mould Technology School of Materials Science and Engineering Huazhong University of Science and Technology Wuhan 430074 China Institute of Applied and Physical Chemistry and Center for Environmental Research and Sustainable Technology University of Bremen 28359 Bremen Germany Department of Photoelectronic Information Science and Engineering School of Science Xi'an Jiaotong University Xi'an 710049 China Nanostructure Research Centre Wuhan University of Technology Wuhan 430070 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan 430070 China Beijing Synchrotron Radiation Facility Institute of High Energy Physics Chinese Academy of Sciences Beijing 100049 China Shanghai Synchrotron Radiation Facility Shanghai Institute of Applied Physics Chinese Academy of Sciences Shanghai 201204 China The Institute of Technological Sciences Wuhan University Wuhan 430072 China National Synchrotron Radiation Laboratory University of Science and Technology of China Hefei 230026 China

Fine-tuning single-atom catalysts (SACs) to surpass their activity limit remains challenging at their atomic scale. Herein, we exploit p -type semiconducting character of SACs having a metal center coordinated to nitrogen donors (MeN x ) and rectify their local charge density by an n -type semiconductor support. With iron phthalocyanine (FePc) as a model SAC, introducing an n -type gallium monosulfide that features a low work function generates a space-charged region across the junction interface, and causes distortion of the FeN 4 moiety and spin-state transition in the Fe II center. This catalyst shows an over two-fold higher specific oxygen-reduction activity than that of pristine FePc. We further employ three other n -type metal chalcogenides of varying work function as supports, and discover a linear correlation between the activities of the supported FeN 4 and the rectification degrees, which clearly indicates that SACs can be continuously tuned by this rectification strategy.

关键词： Diode Rectification Oxygen Reduction Reaction Single-Atom Catalysis Two-Dimensional Metal Chalcogenide p-n Junction

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Author Correction: Construction of Pd-Zn dual sites to enhance the performance for ethanol electro-oxidation reaction

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Nature communications 2022年第1期13卷 900页

作者： Yajun Qiu Jian Zhang Jing Jin Jiaqiang Sun Haolin Tang Qingqing Chen Zedong Zhang Wenming Sun Ge Meng Qi Xu Youqi Zhu Aijuan Han Lin Gu Dingsheng Wang Yadong Li Department of Chemistry Tsinghua University Beijing China. College of Chemistry and Materials Engineering Wenzhou University Wenzhou Zhejiang China. zhangjian1209@***. State Key Laboratory of Chemical Resource Engineering Beijing University of Chemical Technology Beijing China. State Key Laboratory of Coal Conversion Institute of Coal Chemistry Chinese Academy of Sciences Taiyuan Shanxi China. State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan China. Key Laboratory of Functional Molecular Solids Ministry of Education College of Chemistry and Materials Science Anhui Normal University Wuhu Anhui China. College of Science China Agricultural University Beijing China. swm@***. College of Chemistry and Materials Engineering Wenzhou University Wenzhou Zhejiang China. Research Center of Materials Science Beijing Institute of Technology Beijing China. Institute of Physics Chinese Academy of Sciences Beijing China. Department of Chemistry Tsinghua University Beijing China. wangdingsheng@***.

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Proton/Mg2+Co-Insertion Chemistry in Aqueous Mg-Ion Batteries: From the Interface to the Inner

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Angewandte Chemie 2023年第37期135卷

作者： Meng Huang Xuanpeng Wang Junjun Wang Jiashen Meng Xiong Liu Qiu He Lishan Geng Qinyou An Jinlong Yang Liqiang Mai Guangdong Research Center for Interfacial Engineering of Functional Materials College of Materials Science and Engineering Shenzhen University Shenzhen 518060 China College of Physics and Optoelectronic Engineering Shenzhen University Shenzhen 518060 China Hainan Institute Wuhan University of Technology Sanya 572000 P. R. China Department of Physical Science & Technology School of Science Wuhan University of Technology Hubei Wuhan 430072 P. R. China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan 430070 China School of Materials Science and Engineering Zhengzhou University Zhengzhou 450001 China College of Materials Science and Engineering Sichuan University Chengdu 610065 China Hubei Longzhong Laboratory Wuhan University of Technology (Xiangyang Demonstration Zone) Xiangyang 441000 P. R. China

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