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Cyclohexanedodecol-Assisted Interfacial Engineering for Robust and High-Performance Zinc Metal Anode

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Nano-Micro Letters 2022年第7期14卷 55-71页

作者： Zhenzhen Wu Meng Li Yuhui Tian Hao Chen Shao-Jian Zhang Chuang Sun Chengpeng Li Milton Kiefel Chao Lai Zhan Lin Shanqing Zhang Centre for Clean Environment and Energy School of Environment and ScienceGriffith UniversityGold Coast 4222Australia Guangzhou Key Laboratory of Clean Transportation Energy Chemistry School of Chemical Engineering and Light IndustryGuangdong University of TechnologyGuangzhou 510006People’s Republic of China School of Chemistry and Materials Science Jiangsu Normal UniversityXuzhou 221116People’s Republic of China institute for Glycomics Griffith UniversityGold Coast 4222Australia

Aqueous zinc-ion batteries(AZIBs)can be one of the most promising electrochemical energy storage devices for being non-flammable,low-cost,and ***,the challenges of AZIBs,including dendrite growth,hydrogen evolution,corrosion,and passivation of zinc anode during charging and discharging processes,must be overcome to achieve high cycling performance and stability in practical *** this work,we utilize a dual-func-tional organic additive cyclohexanedodecol(CHD)to firstly establish[Zn(H2O)5(CHD)]2+complex ion in an aqueous Zn electrolyte and secondly build a robust protection layer on the Zn surface to overcome these *** experiments and theoretical calculations are carried out to interpret the working mechanism of *** a very low concentration of 0.1 mg mL^(−1) CHD,long-term reversible Zn plating/stripping could be achieved up to 2200 h at 2 mA cm^(−2),1000 h at 5 mA cm^(−2),and 650 h at 10 mA cm^(−2) at the fixed capacity of 1 mAh cm^(−2).When matched with V_(2)O_(5) cathode,the resultant AZIBs full cell with the CHD-modified electrolyte presents a high capacity of 175 mAh g^(−1) with the capacity retention of 92%after 2000 cycles under 2 A g^(−1).Such a performance could enable the commercialization of AZIBs for applications in grid energy storage and industrial energy storage.

关键词： Cyclohexanedodecol Aqueous Zn-ion battery Zn dendrite Zn corrosion Hydrogen evolution

Highly active Fe_(36)Co_(44) bimetallic nanoclusters catalysts for hydrolysis of ammonia borane: The first-principles study

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Chinese Chemical Letters 2023年第2期34卷 550-556页

作者： Jinrong Huo Haocong Wei Ling Fu Chenxu Zhao Chaozheng He School of Sciences Xi'an Technological UniversityXi'an 710021China Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices School of Materials Science and Chemical EngineeringXi'an Technological UniversityXi'an 710021China institute of Environmental and Energy Catalysis School of Materials Science and Chemical EngineeringXi'an Technological UniversityXi'an 710021China College of Resources and Environmental Engineering Tianshui Normal UniversityTianshui 741001China

In this paper,Fe_(36)Co_(44)nanocluster structure is used to catalyze the hydrolysis reaction of ammonia borane to produce H_(2).Firstly,we complete the construction of Fe_(36)Co_(44)cluster structure and calculate the electronic properties of the *** comparing the adsorption process of Ammonia Borane (AB) in active sites of the cluster,which have different Effective Coordination Number (ECN),the qualitative relationship between ECN and the catalytic activation of AB is clarified,and the optimal catalytic active site is ***,from the perspective of different reaction paths,we study the hydrolysis reaction of AB in multiple paths,and obtain 5 different reaction paths and energy *** calculation results show that in the case of N–H bond priority break (path 5),the reaction has the minimum rate-determining step (RDS) barrier (about 1.02 e V) and the entire reaction is exothermic (about 0.40 e V).So,path 5 is an optimal catalytic reaction *** study will have an important guiding significance for the study of the AB hydrolysis reaction mechanism.

关键词： The first-principles NH_(3)BH_(3) Hydrolysis reaction FeCo cluster Catalyst

Determination of the microstructure, energy levels and magnetic dipole transition mechanism for Tm3+ doped Yttrium aluminum borate

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Determination of the microstructure, energy levels and magne...

A Pipelining Loop Optimization Method for Dataflow Architecture

第六届全国计算原子与分子物理学术会议

作者： Meng Ju Xiao-Yu Kuang Cheng Lu Hui Li Jing-Jing Wang Chuan-Zhao Zhang Yong-Sheng Zhu Yau-Yuen Yeung institute of Atomic and Molecular Physics Sichuan University Department of Physics Nanyang Normal University Department of Physics and High Pressure Science and Engineering Center University of Nevada Laboratoiré Aime Cotton CNRS Université Paris-Sud Department of Science and Environmental Studies The Hong Kong Institute of Education

Yttrium aluminum borate(YAB) doped with rare-earth ions are promising materials for the infrared lasers and self-frequency summing laser systems [1,2]. The stable crystal forms of YAB doped with rare-earth ions are of great scientific interest. Here, we systematically study the structural evolution of Tm doped YAB, by using an unbiased CALYPSO structure search method in conjunction with first principles calculations [3,4]. We are able to identify a unique semiconducting phase of P321 space group that Tm ions occupy Y ion sites of octahedral symmetry. The electronic band structures shows an extremely narrow conduction band above Fermi level of Tm in YAl(BO), indicating that the impurity Tm ions leads to an insulator to semiconductor transition. The atomic energy structure of the 4f configuration of Tm in the YAB has been calculated by a crystal-field theory method, which include the major electrostatic and spin-orbit interactions as well as various minor contributions, for 4f tripositive lanthanide ions. Electric dipole induced transitions are calculated to be much stronger than the magnetic dipole induced ones in most situations. However, detailed magnetic dipole calculations for individual crystal field levels indicate a large number of strong absorption lines and spontaneous emissions, including many at visible spectrum and longer wavelengths that would be attractive medium for investigating the magnetic portion in the light-matter interactions.

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来源： cnki会议评论

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Journal of Computer Science & Technology 2018年第1期33卷 116-130页

作者： Xu Tan Xiao-Chun Ye Xiao-Wei Shen Yuan-Chao Xu Da Wang Lunkai Zhang Wen-Ming Li Dong-Rui Fan Zhi-Min Tang State Key Laboratory of Computer Architecture Institute of Computing Technology Chinese Academy of Sciences Beijing 100190 China School of Computer and Control Engineering University of Chinese Academy of Sciences Beijing 1000J9 China State Key Laboratory of Mathematical Engineering and Advanced Computing Wuxi 214125 China College of Information Engineering Capital Normal University Beijing 100048 China Department of Computer Science The University of Chicago Chicago IL 60637 U.S.A.

With the coming of exascale supercomputing era, power efficiency has become the most important obstacle to build an exascale system. Dataflow architecture has native advantage in achieving high power efficiency for scientific applications. However, the state-of-the-art dataflow architectures fail to exploit high parallelism for loop processing. To address this issue, we propose a pipelining loop optimization method （PLO）, which makes iterations in loops flow in the processing element （PE） array of dataflow accelerator. This method consists of two techniques, architecture-assisted hardware iteration and instruction-assisted software iteration. In hardware iteration execution model, an on-chip loop controller is designed to generate loop indexes, reducing the complexity of computing kernel and laying a good f（mndation for pipelining execution. In software iteration execution model, additional loop instructions are presented to solve the iteration dependency problem. Via these two techniques, the average number of instructions ready to execute per cycle is increased to keep floating-point unit busy. Simulation results show that our proposed method outperforms static and dynamic loop execution model in floating-point efficiency by 2.45x and 1.1x on average, respectively, while the hardware cost of these two techniques is acceptable.

关键词： dataflow model control-flow model loop optimization exascale computing scientific application

Recent progress in flexible Zn-ion hybrid supercapacitors: Fundamentals, fabrication designs, and applications

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Carbon Energy 2023年第1期5卷 82-122页

作者： Muhammad Sufyan Javed Sumreen Asim Tayyaba Najam Muhammad Khalid Iftikhar Hussain Awais Ahmad Mohammed A.Assiri Weihua Han School of Physical Science and Technology Lanzhou UniversityLanzhouGansuChina institute of Chemistry Khwaja Fareed University of Engineering and Information TechnologyPunjabPakistan College of Chemistry and Environmental Engineering Shenzhen UniversityShenzhenGuangdongChina Department of Mechanical Engineering City University of Hong KongKowloonHong KongChina Departamento de Quimica Organica Universidad de CordobaCordobaSpain Department of Chemistry Faculty of ScienceKing Khalid UniversityAbhaSaudi Arabia

One of the most exciting new developments in energy storage technology is flexible Zn-ion hybrid supercapacitors(f-ZIHSCs),which combine the high energy of Zn-ion batteries with high-power supercapacitors to satisfy the needs of portable flexible ***,the development of f-ZHSCs is still in its infancy,and there are numerous barriers to overcome before they can be widely implemented for practical *** review gives an up-to-date description of recent achievements and underlying concepts in energy storage mechanisms of f-ZIHSCs and emphasizes the critical role of cathode,anode,and electrolyte materials systems in speeding the prosperity of *** innovative nanostructured-based cathode materials for f-ZIHSCs include carbon(e.g.,porous carbon,heteroatom-doped carbon,biomass-derived porous carbon,graphene,etc.),metal-oxides,MXenes,and metal/covalentorganic frameworks,and other materials(e.g.,activated carbon,phosphorene,etc.)are mainly ***,the latest developments in flexible anode and electrolyte frameworks and impacts of electrolyte compositions on the electrochemical properties of f-ZIHSC are ***,the advancements based on fabrication designs,including quasi-solid-state,micro,fiber-shaped,and all climate-changed f-ZIHSCs,are discussed in ***,a summary of current challenges and recommendations for the future progress of advanced f-ZIHSC are *** review article is anticipated to further understand the viable strategies and achievable approaches for assembling high-performance f-ZIHSCs and boost the technical revolutions on cathode,anode,and electrolytes for f-ZIHSC devices.

关键词： electrode electrolyte flexible MOFs MXenes Zn-ion hybrid supercapacitor

Tuning electronic properties of cobalt phthalocyanines for oxygen reduction and evolution reactions

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Science China Chemistry 2024年第1期67卷 398-407页

作者： Jianlin Jiang Zhen Liu Shuaijun Pan Xinnian Xia Bing Qin Yang Hu Xuxu Wang Jiamin Lan Yu Gu Encai Ou Weijian Xu Joseph J.Richardson Rui Guo SINOPEC Research institute of Petroleum Processing Co. Ltd.Beijing 100083China College of Chemistry and Chemical Engineering Hunan UniversityChangsha 410082China College of Chemistry and Materials Science Hunan Agricultural UniversityChangsha 410128China Department of Chemical Engineering The University of MelbourneParkville 3010Australia College of Environmental Science and Engineering Hunan UniversityChangsha 410082China School of Engineering RMIT UniversityMelbourneVictoria 3001Australia

Metal–phthalocyanines are a class of catalytically active materials promising in energy conversion and storage fields(e.g.,electrocatalysis).However,understanding and controlling the electrochemical properties in metal-phthalocyanine systems is ***,we elucidate the electrocatalytic origins of a series of cobalt-phthalocyanine molecular catalysts and finetune their electronic properties at the atomic level,both experimentally and *** interactions between the cobalt center and the local coordination environment are regulated by introducing either electron-donating or electron-withdrawing groups on the phthalocyanine ligand,and the spin-orbit splitting of cobalt is increased by~0.15 eV compared with the nonsubstituted ***,the aminated cobalt phthalocyanine-based electrocatalysts exhibit low free energies in the ratedetermining steps of the oxygen reduction(-1.68 eV)and oxygen evolution reactions(0.37 eV).This contributes to the high electrocatalytic activity(e.g.,a halfwave potential of 0.84 V and an overpotential of 0.30 V at 10 mAcm^(-2)),featuring a high selectivity of a four-electron pathway(i.e.,a negligible by-product of hydrogen peroxide).These catalysts also exhibit exceptional kinetic current density(Tafel slope of 100 mV dec^(-1))in oxygen reduction reactions,in addition to a superior power density(158 mWcm^(-2))and a high cycling stability(>1,300 cycles)in Zn-air batteries,outperforming the commercial Pt/C and/or RuO2counterparts.

关键词： interfacial wettability molecular catalysts carbon nanotubes density functional theory electrochemistry

Ultrastable single-atom gold catalysts with strong covalent metal-support interaction （CMSI）

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Nano Research 2015年第9期8卷 2913-2924页

作者： Botao Qiao Jin-Xia Liang Aiqin Wang Cong-Qiao Xu Jun Li Tao Zhang Jingyue (Jimmy) Liu Department of Physics Arizona State University Tempe Arizona 85287 USA State Key Laboratory of Catalysis Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian 116023 China Department of Chemistry & Key Laboratory of Organic Optoelectronics and Molecular Engineering of the Ministry of Education Tsinghua University Beijing 100084 China Guizhou Provincial Key Laboratory of Computational Nano-Material Science Guizhou Normal College Guiyang 550018 China

Supported noble metal nanoparticles （including nanoclusters） are widely used in many industrial catalytic processes. While the finely dispersed nanostructures are highly active, they are usually thermodynamically unstable and tend to aggregate or sinter at elevated temperatures. This scenario is particularly true for supported nanogold catalysts because the gold nanostructures are easily sintered at high temperatures, under reaction conditions, or even during storage at ambient temperature. Here, we demonstrate that isolated Au single atoms dispersed on iron oxide nanocrystallites （Aul/FeOx） are much more sintering- resistant than Au nanostructures, and exhibit extremely high reaction stability for CO oxidation in a wide temperature range. Theoretical studies revealed that the positively charged and surface-anchored Aul atoms with high valent states formed significant covalent metal-support interactions （CMSIs）, thus providing the ultra-stability and remarkable catalytic performance. This work may provide insights and a new avenue for fabricating supported Au catalysts with ultra-high stability.

关键词： single-atom catalysis,goId catalyst,CO oxidation,covalent metal-supportinteraction

Structural properties of water confined by phospholipid membranes

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Frontiers of physics 2018年第1期13卷 57-64页

作者： Fausto Martelli Hsin-Yu Ko Carles Calero Borallo Giancarlo Franzese Department of Chemistry Princeton University Princeton NJ 08544 USA Seccio de Fisica Estadlstica i Interdisciplinaria-Departament de Fisica de la Materia Condensada Facultat de Fisica Universitat de -Barcelona Mart i Franqus 1 08028 Barcelona Spain institute of Nanoscience and Nanotechnology (IN2UB) Universitat de Barcelona Av. Joan XXIII S/N 08028 Barcelona Spain

Biological membranes are essential for cell life and hydration. Water provides the driving force for the assembly and stability of many cell components. Here, we study the structural properties of water in a phospholipid membrane. We characterize the local structures, inspecting the intermediate range order （IRO） and adopting a sensitive local order metric recently proposed by Martelli et al. that measures and grades the degree of overlap of the local environment with the structures of perfect ice. Close to the membrane, water acquires a high IRO and changes its dynamical properties; i.e., its translational and rotational degrees of freedom slow in a region that extends over - 1 nm from the membrane interface. Surprisingly, we show that at distances as far as -~ 2.5 mn from the interface, although the bulk-like dynamics are recovered, the IRO of water is still slightly higher than that in the bulk under the same thermodynamic conditions. Therefore, the water-membrane interface has a structural effect at ambient conditions that propagates further than the often-invoked 1-nm length scale. Consequently, this should be considered when analyzing experimental data of water confined by membranes and could help us to understand the role of water in biological systems.

关键词： confined water dimyristoylphosphatidylcholines DMPC order parameter

Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap

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npj Computational Materials 2020年第1期6卷 297-304页

作者： Anna Miglio Véronique Brousseau-Couture Emile Godbout Gabriel Antonius Yang-Hao Chan Steven G.Louie Michel Côté Matteo Giantomassi Xavier Gonze institute of Condensed Matter and Nanosciences UCLouvainB-1348 Louvain-la-NeuveBelgium Département de Physique et Regroupement Québécois sur les Matériaux de Pointe Universitéde MontrealC.P.6128Succursale Centre-VilleMontréal H3C 3J7Canada Department of Physics University of California at BerkeleyBerkeleyCA 94720USA Materials Sciences Division Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA Département de Chimie Biochimie et PhysiqueInstitut de recherche sur l’hydrogèneUniversitédu QuébecàTrois-RivièresTrois-Rivières G8Z 4M3Canada Skolkovo institute of Science and Technology Skolkovo Innovation CenterNobel St.3Moscow 143026Russia

Electronic and optical properties of materials are affected by atomic motion through the electron–phonon interaction:not only band gaps change with temperature,but even at absolute zero temperature,zero-point motion causes band-gap *** present a large-scale first-principles evaluation of the zero-point renormalization of band edges beyond the adiabatic *** materials with light elements,the band gap renormalization is often larger than 0.3 eV,and up to 0.7 *** effect cannot be ignored if accurate band gaps are *** infrared-active materials,global agreement with available experimental data is obtained only when non-adiabatic effects are taken into *** even dominate zero-point renormalization for many materials,as shown by a generalized Fröhlich model that includes multiple phonon branches,anisotropic and degenerate electronic extrema,whose range of validity is established by comparison with first-principles results.

关键词： adiabatic renormalization phonon