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Science Bulletin 2020年第1期65卷 45-54,M0004页

作者： Xingzhu Chen Wee-Jun Ong Zhouzhou Kong Xiujian Zhao Neng Li State Key Laboratory of Silicate Materials for Architectures Wuhan University of TechnologyWuhan 430070China School of energy and Chemical Engineering Xiamen University MalaysiaSepangSelangor Darul Ehsan 43900Malaysia College of Chemistry and Chemical Engineering Xiamen UniversityXiamen 361005China

The development of highly active and low-cost catalysts for electrochemical reactions is one of the most attractive topics in the renewable energy ***,the site-specific nitrogen doping of graphdiyne(GDY)including grap-N,sp-N(Ⅰ)and sp-N(Ⅱ)GDY is systematically investigated as metal-free oxygen reduction electrocatalysts via density functional theory(DFT).Our results indicate that the doped nitrogen atom can significantly improve the oxygen(O2)adsorption activity of GDY through activating its neighboring carbon *** free-energy landscape is employed to describe the electrochemical oxygen reduction reaction(ORR)in both O2 dissociation and association *** is revealed that the association mechanism can provide higher ORR onset potential than dissociation mechanism on most of the ***,sp-N(Ⅱ)GDY exhibits the highest ORR electrocatalytic activity through increasing the theoretical onset potential to 0.76 *** work provides an atomic-level insight for the electrochemical ORR mechanism on metal-free N-doped GDY.

关键词： Graphdiyne(GDY) Site-specific nitrogen doping Metal-free catalysts Oxygen reduction reaction(ORR)

Acid‐promoted Ir‐La‐S/AC‐catalyzed methanol carbonylation on single atomic active sites

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Chinese Journal of Catalysis 2018年第6期39卷 1060-1069页

作者： Zhou Ren Yuan Lyu Siquan Feng Xiangen Song Yunjie Ding Dalian National Laboratory for Clean energy Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian 116023 Liaoning China State Key Laboratory of catalysis Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian 116023 Liaoning China University of Chinese Academy of Sciences Beijing 100049 China

Highly active Ir‐La‐S/AC catalyst was successfully prepared by co‐impregnation of an activated carbon（AC） carrier with a sulfuric acid solution of Ir and La species and compared with a tradition‐ally prepared Ir‐La/AC catalyst. High angle annular dark‐field‐scanning transmission electron mi‐croscopy（HAADF‐STEM） measurement results show that most of the Ir species on Ir‐La‐S/AC exist as single atomic sites, while those on Ir‐La/AC exist as nanoparticles with an average diameter of 1.5 nm. Evaluation of Ir‐La‐S/AC as a catalyst for heterogeneous carbonylation of methanol to acetyl gave a maximum TOF （turn‐over‐frequency） of 2760 h^–1, which was distinctly higher than that achieved by the Ir‐La/AC catalyst（approximately 1000 h^-1）. Temperature‐programmed desorption of ammonia（NH3‐TPD） result shows that the addition of sulfuric acid during the preparation pro‐cedure results in significantly more acidic sites on Ir‐La‐S/AC than those on Ir‐La/AC, which plays a key role in the enhancement of CO insertion as the rate‐determining step. Tempera‐ture‐programmed reduction（TPR） and in situ X‐ray photoelectron spectroscopy reveal that Ir spe‐cies are more reducible, and that more Ir^＋ might be formed by activation of Ir‐La‐S/AC than those on the Ir‐La/AC catalyst, which is thought to be beneficial for reductive elimination of AcI from Ir^3＋ species as an essential step for CH3I regeneration and acetyl formation.

关键词： Heterogeneous methanol carbonylationIr‐La‐S/ACcatalyst Bifunctional catalyst Single‐atomic active site Co‐impregnation

Recent Implementations in LASP 3.0:Global Neural Network Potential with Multiple Elements and Better Long-Range Description

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Chinese Journal of Chemical Physics 2021年第5期34卷 583-590,I0003页

作者： Pei-lin Kang Cheng Shang Zhi-pan Liu Collaborative Innovation Center of Chemistry for energy Material Shanghai Key Laboratory of Molecular Catalysis and Innovative MaterialsKey Laboratory of Computational Physical Science(Ministry of Education)Department of ChemistryFudan UniversityShanghai 200433China Shanghai Qi Zhi Institute Shanghai 200030China

LASP(large-scale atomistic simulation with neural network potential)software developed by our group since 2018 is a powerful platform(***)for performing atomic simulation of complex *** software integrates the neural network(NN)potential technique with the global potential energy surface exploration method,and thus can be utilized widely for structure prediction and reaction mechanism *** we introduce our recent update on the LASP program version 3.0,focusing on the new functionalities including the advanced neuralnetwork training based on the multi-network framework,the newly-introduced S^(7) and S^(8) power type structure descriptor(PTSD).These new functionalities are designed to further improve the accuracy of potentials and accelerate the neural network training for multipleelement *** Cu-C-H-O neural network potential and a heterogeneous catalytic model as the example,we show that these new functionalities can accelerate the training of multi-element neural network potential by using the existing single-network potential as the *** obtained double-network potential Cu CHO is robust in simulation and the introduction of S^(7) and S^(8) PTSDs can reduce the root-mean-square errors of energy by a factor of two.

关键词： Large-scale atomistic simulation with neural network potential Machine learning Neural network Structure descriptor Simulation software

基于MATLAB的风力机叶片自动化有限元建模

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机械设计与研究 2013年第3期29卷 123-125,130页

作者：凡盛刘雄伟王林湘潭大学机械工程学院湖南湘潭411105 Sustainable Engineering University of CumbriaEnergusWorkingtonCA14 4JWUK School of Computing Engineering and Physical SciencesUniversity of Central LancashirePrestonPR1 2HEUK

叶片是风力机获取风能最为关键的部件之一。近年来,有限元技术已经广泛地运用到风力机叶片设计和分析中。然而,由于风力机叶片极为复杂的曲面外形和铺层结构,使得叶片有限元建模变成一项极具挑战性和耗时的任务。为了提高风力机叶片设... 详细信息

叶片是风力机获取风能最为关键的部件之一。近年来,有限元技术已经广泛地运用到风力机叶片设计和分析中。然而,由于风力机叶片极为复杂的曲面外形和铺层结构,使得叶片有限元建模变成一项极具挑战性和耗时的任务。为了提高风力机叶片设计和分析的效率,本文结合Matlab语言和APDL(Ansys参数化设计语言)编程,开发了Matlab GUI(用户图形界面),能够在完成风力机叶片几何外形设计的同时,自动生成用于建立叶片有限元模型的APDL命令流。本文以一台10kW定桨距失速型风力机叶片的设计和有限元建模为实例,阐述其思想并验证了此方法的高效性、正确性和实用性。

关键词：风力机叶片有限元建模 MatlabGUI AnsysAPDL

Recent progress of Pd/zeolite as passive NO_(x) adsorber: Adsorption chemistry, structure-performance relationships, challenges and prospects

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Chinese Chemical Letters 2022年第3期33卷 1169-1179页

作者： Ce Bian Dan Li Qian Liu Shoute Zhang Lei Pang Zhu Luo Yanbing Guo Zhen Chen Tao Li Key Laboratory of Material Chemistry for energy Conversion and Storage Ministry of EducationHubei Key Laboratory of Material Chemistry and Service FailureSchool of Chemistry and Chemical EngineeringHuazhong University of Science and TechnologyWuhan 430074China DongFeng Trucks R&D Center Wuhan 430056China Key Laboratory of Pesticide and Chemical Biology of Ministry of Education Institute of Environmental and Applied ChemistryCollege of ChemistryCentral China Normal UniversityWuhan 430079China

Due to the technology limitation and inferior deNO_(x) efficiency of urea selective catalytic reduction (SCR) catalysts at low temperatures, passive NO_(x) adsorber (PNA) for decrease of NO_(x), CO and hydrocarbons (HCs) during “cold start” of vehicles was proposed to meet the further tighten NO_(x) emission regulations in future. Among them, Pd modified zeolite PNA materials have received more attention because of their excellent NO_(x) storage capacity, anti-poisoning and hydrothermal stability and since Pd/zeolite PNA was proposed, a variety of advanced characterization methods have been applied to investigate its adsorption behavior and structure-performance relationship. The comprehension of the active sites and adsorption chemistry of Pd/zeolite PNA was also significantly improved. However, there are few reviews that systematically summarize the recent progress and application challenges in atomic-level understanding of this material. In this review, we summarized the latest research progress of Pd/zeolite PNA, including active adsorption sites, adsorption mechanism, material physicochemical properties, preparation methods, storage and release performance and structure-performance relationships. In addition, the deactivation challenges faced by Pd/zeolite PNA in practical applications, such as chemical poisoning, high temperature hydrothermal aging deactivation, etc., were also discussed at the micro-level, and some possible effective countermeasures are given. Besides, some possible improvements and research hotspots were put forward, which could be helpful for designing and constructing more efficient PNA materials for meeting the ultra-low NO_(x) emission regulation in the future.

关键词： Emission control Pd/zeolite Passive NO_(x)adsorber NO_(x)storage Cold start

INTERACTIONS BETWEEN ABOVE AND BELOW GROUND PLANT STRUCTURES:MECHANISMS AND ECOSYSTEM SERVICES

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Frontiers of Agricultural Science and Engineering 2022年第2期9卷 197-213页

作者： John A.RAVEN Division of Plant Science University of Dundee at the James Hutton InstituteInvergowrieDundee DD25DAUK Climate Change Cluster Faculty of ScienceUniversity of Technology SydneySydneyUltimo NSW 2007Australia School of Biological Sciences University of Western AustraliaCrawley WA 6009Australia

Interactions between above and below ground parts of plants can be considered under the(overlapping) categories of energy,material and *** energy powers photosynthesis and transpiration by above ground structures,and drives most water uptake through roots and supplies energy as organic matter to below ground parts,including diazotrophic symbionts and *** transfer occurs as water and dissolved soil-derived elements transport up the xylem,and a small fraction of water moving up the xylem with dissolved organic carbon and other solutes down the *** cytosolic nature of sieve tubes accounts for at least some of the cycling of K,Mg and P down the ***_(3)^(–) assimilation of above ground parts requires organic N transport down phloem with,in some cases,organic anions related to shoot acid-base ***-distance information transfer is related development,biotic and abiotic damage,and above and below ground resource excess and *** transfer can involve hydraulic,electrical and chemical signaling,with their varying speeds of transmission and information *** of above and below ground plant parts is an important component of the ecosystem service of storing atmospheric CO_(2) as organic C in soil,a process that has decreased since the origin of agriculture.

关键词： aerenchyma carbon accumulation hormones phloem xylem

Optimization and statistical analysis of Au-ZnO/Al_2O_3 catalyst for CO oxidation

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Journal of energy Chemistry 2013年第3期22卷 498-505页

作者： Wenjin Yan Xinli Jia Tao Chen Yanhui Yang School of Chemical and Biomedical Engineering Nanyang Technological University Institute of Chemical & Engineering Sciences I Pesek RoadJurong IslandSingapore 627833 Department of Chemical and Process Engineering University of SurreyGuildford GU2 7XHUK

In our former work [Catal. Today 174 （2011） 127], 12 heterogeneous catalysts were screened for CO oxidation, and Au-ZnO/Al2O3 was chosen and optimized in terms of weight loadings of Au and ZnO. The present study follows on to consider the impact of process parameters （catalyst preparation and reaction conditions）, in conjunction with catalyst composition （weight loadings of Au and ZnO, and the total weight of the catalyst）, as the optimization of the process parameters simultaneously optimized the catalyst composition. The optimization target is the reactivity of this important reaction. These factors were first optimized using response surface methodology （RSM） with 25 experiments, to obtain the optimum： 100 mg of 1.0%Au-4.1%ZnO/Al2O3 catalyst with 220℃ calcination and 100℃ reduction. After optimization, the main effects and interactions of these five factors were studied using statistical sensitivity analysis （SA）. Certain observations from SA were verified by reaction mechanism, reactivity test and/or characterization techniques, while others need further investigation.

关键词： carbon monoxide oxidation data-based modeling design of experiments gold catalysts heterogeneous catalysis rapid optimization

Characterization of lipid-based nanomedicines at the single-particle level

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Fundamental Research 2023年第4期3卷 488-504页

作者： Chaoxiang Chen Chen Chen Yurou Li Ruilan Gu Xiaomei Yan Department of Chemical Biology MOE Key Laboratory of Spectrochemical Analysis&InstrumentationKey Laboratory for Chemical Biology of Fujian ProvinceCollaborative Innovation Center of Chemistry for Energy MaterialsCollege of Chemistry and Chemical EngineeringXiamen UniversityXiamenFujian 361005China Department of Biological Engineering College of Ocean Food and Biological EngineeringJimei UniversityXiamenFujian 361021China

Lipid-based nanomedicines(LBNMs),including liposomes,lipid nanoparticles(LNPs)and extracellular vesicles(EVs),are recognized as one of the most clinically acceptable ***,the bench-to-bedside translation efficiency is far from satisfactory,mainly due to the lack of in-depth understanding of their physical and biochemical attributes at the single-particle *** this review,we first give a brief introduction of LBNMs,highlighting some milestones and related scientific and clinical achievements in the past several decades,as well as the grand challenges in the characterization of ***,we present an overview of each category of LB-NMs as well as the core properties that largely dictate their biological characteristics and clinical performance,such as size distribution,particle concentration,morphology,drug encapsulation and surface ***,the recent applications of several analytical techniques including electron microscopy,atomic force microscopy,fluorescence microscopy,Raman microscopy,nanoparticle tracking analysis,tunable resistive pulse sensing and flow cytometry on the single-particle characterization of LBNMs are thoroughly ***,the com-parative advantages of the newly developed nano-flow cytometry that enables quantitative analysis of both the physical and biochemical characteristics of LBNMs smaller than 40 nm with high throughput and statistical ro-bustness are *** overall aim of this review article is to illustrate the importance,challenges and achievements associated with single-particle characterization of LBNMs.

关键词： Lipid-based nanomedicines Liposomes Lipid nanoparticles Extracellular vesicles Single-particle analysis Nano-flow cytometry Drug encapsulation Surface modification

A Facile Recovery Process for Cathodes from Spent Lithium Iron Phosphate Batteries by Using Oxalic Acid

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CSEE Journal of Power and energy Systems 2018年第2期4卷 219-225页

作者： Li Li Jun Lu Longyu Zhai Xiaoxiao Zhang Larry Curtiss Yi Jin Feng Wu Renjie Chen Khalil Amine School of Materials Science and Engineering Beijing Institute of TechnologyBeijing 100081China Chemical Sciences and Engineering Division Argonne National LaboratoryIL 60439USA Material Science Division Argonne National LaboratoryIL 60439USA State Key Laboratory of Operation and Control of Renewable energy and Storage Systems China Electric Power Research Institute.Beijing 100192China

A simplistic and novel leaching process is developed to dispose spent lithium iron phosphate(LiFePO_(4))*** this paper,oxalic acid is selected as a leaching reagent to recover lithium as a resource and remove phosphorus from LiFePO_(4) batteries,benefiting from its low natural *** physical properties of spent cathode materials(before leaching)and residues(after leaching)are identified by X-ray diffraction(XRD)and scanning electronic microscopy(SEM)with energy dispersive X-ray spectroscopy(EDS).The total amounts of Li and Fe are analyzed by inductively coupled plasma-atomic emission spectroscopy(ICP-AES).The process occurs under conditions of a 0.3 mol·L^(-1) oxalic acid concentration,a temperature of 80℃,a reaction time of 60 min and a solid/liquid ratio of 60 g·L^(-1).It can effectively precipitate92%ferrum in terms of FeC_(2)O_(4)·2H_(2)O from LiFePO4,with the leaching efficiency of Li achieving up to 98%.This method demonstrates a new strategy for dealing with spent lithium iron phosphate batteries with a low cost and low environmental impact.

关键词： Leaching oxalic acid precipitation spent lithium-ion batteries

Tellurium intervened Fe-N codoped carbon for improved oxygen reduction reaction and high-performance Zn-air batteries

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Journal of Materials Science & Technology 2023年第6期137卷 215-222页

作者： Rui Wang Zihan Meng Xuemin Yan Tian Tian Ming Lei Rami Adel Pashameah Hala MAbo-Dief Hassan Algadi Nina Huang Zhanhu Guo Haolin Tang State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070China Foshan Xianhu Laboratory of the Advanced energy Science and Technology Guangdong Laboratory Xianhu Hydrogen ValleyFoshan 528200China College of Chemistry and Environmental Engineering Yangtze UniversityJingzhou 434023China State Key Laboratory of Information Photonics and Optical Communications Beijing University of Posts and TelecommunicationsBeijing 100876China Department of Chemistry Faculty of Applied ScienceUmm Al-Qura UniversityMakkah 24230Saudi Arabia Department of Science and Technology University College-RanyahTaif UniversityP.O.Box 11099Taif 21944Saudi Arabia Department of Electrical Engineering Faculty of EngineeringNajran UniversityP.O.Box 1988Najran 11001Saudi Arabia College of Materials Science and Engineering Taiyuan University of Science and TechnologyTaiyuan 030024China Department of Chemical and Bimolecular Engineering Integrated Composites Laboratory(ICL)University of TennesseeKnoxvilleTN 37996USA Guangdong Hydrogen energy Institute of WHUT Xianhu Hydrogen ValleyFoshan 528200China

Pyrolysis-acquired iron and nitrogen codoped carbon(Fe-N-C)has been comprehensively investigated for its promising oxygen reduction reaction(ORR)catalytic performance and structural *** modification of non-metal elements with larger atomic radius and the corresponding intrinsic microstructure-property relations are rarely *** this study,tellurium(Te)intervened Fe-N-C was prepared by micelles-induced polymerization with Te nanowires as an in-situ intervening *** out-plane bonding of Te with Fe induced the increase of both N content and proportion of pyridinic N on the material surface,thus improving the ORR catalytic *** assembled Zn-air battery demonstrated a maximum power density of 250 mW/cm^(2)and excellent rate capability under various discharge current densities,which was much better than the Pt/***,the current work demonstrates a novel Te/Fe-N-C material and reveals an original Te intervened Fe-N-C strategy and N reconfiguration mechanism,which is of great significance for the design of key materials in energy-related fields.

关键词： Te/Fe-N-C Assembly ORR Electrocatalysis Zn-air battery