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Science China Chemistry 2007年第5期50卷 660-664页

作者： YAN Han1, zhu HaoMiao2 & SHEN Jian1,2 1 Jiangsu research Center of surface and interface chemical engineering and technology, Nanjing University, Nanjing 210093, China 2 Jiangsu engineering research Center for Bio-medical function Materials, Nanjing Normal University, Nanjing 210097, China Jiangsu research Center of surface and interface chemical engineering and technology Nanjing University Nanjing China Jiangsu engineering research Center for Bio-medical function Materials Nanjing Normal University Nanjing China

Molecular dynamics simulations were applied to normal conformational Glutathione (GSH) and GSH over zwitterionic and hydrophobic surfaces respectively. Conformational analysis of GSH during the simulation time on RMSD, conformational flexibility and dihedral distribution were performed. The re- sults showed that zwitterionic structure maintains the normal conformations of GSH to a better extent, which should be a first good proof of the hypothesis of "maintain of normal structure".

关键词： protein-surface interactions, molecular dynamics simulation, zwitterionic structure, Glutathione, conformational changes, antithrombotic material

Modulating the degree of O vacancy defects to achieve selective control of electrochemical CO_(2) reduction products

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Chinese chemical Letters 2024年第5期35卷 482-486页

作者： Tianbo Jia Lili Wang Zhouhao zhu Baikang zhu Yingtang Zhou Guoxing zhu Mingshan zhu Hengcong Tao School of Petrochemical engineering&Environment Zhejiang Ocean UniversityZhoushan 316022China Department of General Practice First Medical CenterChinese PLA General HospitalBeijing 100853China National&Local Joint engineering research Center of Harbor Oil&Gas Storage and Transportation technology Zhoushan 316022China School of Chemistry and chemical engineering Jiangsu UniversityZhenjiang 212013China Guangdong Key Laboratory of Environmental Pollution and Health School of EnvironmentJinan UniversityGuangzhou 511443China

Conversion of CO_(2) into high-value products using electrochemical CO_(2) reduction(ECR)technology is an effective way to alleviate global warming and reach carbon *** oxygen vacancies in heterogenous catalysis are generally considered as a powerful method to enhance the performance of ECR by promoting CO_(2) adsorption and ***,the extent of defects in oxygen vacancies-activity relation has rarely been ***,we prepared Cu-Cd bimetallic catalysts with adjustable oxygen defect degree by controlling the amount of cadmium *** transform infrared spectroscopy characterization results reveal that the formation of oxygen vacancies is attributed to the asymmetric stretching of Cu-O by the addition of *** results show that the oxygen defect degree can modulate the selectivity of ECR products.A low degree of oxygen defects(CuO)is generally associated with lower product Faraday efficiency(FE_(C2)/FE_(C1)≈114%),but overabundant oxygen vacancies(CuO_(2.625)-CdO_(0.375))are not entirely favorable to improving ECR activity(FE_(C2)/FE_(C1)≈125%)and single selectivity,while an appropriate degree of oxygen vacancies(CuO_(2.75)-CdO_(0.25))can facilitate the ECR process toward single product selective production(FE_(C2)/FE_(C1)≈296%).The theoretical calculation showed that the O vacancy formed on CuO and the interface between CdO and CuO were conducive to enhancing the formation of ^(*)COOH intermediate and promoting the generation of ethylene *** study provides a new approach and insight into the selective production of single products for future industrial applications of ECR.

关键词： CO_(2) O-vacancies Bimetallic catalysts Copper oxide Cadmium oxide Selective

Edge and lithium concentration effects on intercalation kinetics for graphite anodes

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Journal of Energy Chemistry 2024年第3期90卷 337-347,I0009页

作者： Keming zhu Denis Kramer Chao Peng School of Mechanical and Precision Instrument engineering Xi'an University of TechnologyXi'an 710048ShanxiChina Faculty of Mechanical engineering Helmut-Schmidt UniversityHamburg 22043Germany School of engineering University of SouthamptonSouthampton SO171BJUK Multiscale Crystal Materials research Center Shenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055GuangdongChina

Graphite interfaces are an important part of the anode in lithium-ion batteries(LIBs),significantly influencing Li intercalation *** anodes adopt different stacking sequences depending on the concentration of the intercalated Li *** this work,we performed first-principles calculations to comprehensively address the energetics and dynamics of Li intercalation and Li vacancy diffusion near the no n-basal edges of graphite,namely the armchair and zigzag-edges,at high Li *** find that surface effects persist in stage-Ⅱ that bind Li strongly at the edge ***,the pronounced effect previously identified at the zigzag edge of pristine graphite is reduced in LiC_(12),penetrating only to the subsurface site,and eventually disappearing in LiC_(6).Consequently,the distinctive surface state at the zigzag edge significantly impacts and restrains the charging rate at the initial lithiation of graphite anodes,whilst diminishes with an increasing degree of *** diffusion time for Li hopping to the bulk site from either the zigzag edge or the armchair edge in LiC_(6) was observed during high state of charge due to charge *** controlling Li occupation and diffusion kinetics at this stage is also crucial for enhancing the charge rate.

关键词： Graphite anode Edge interface Lithium-ion batteries Density functional theory

Stabilization of cathode electrolyte interphase for aqueous zinc-ion batteries

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Journal of Energy Chemistry 2024年第9期96卷 359-386页

作者： Zhenjie Yao Wenyao Zhang Junwu zhu Key Laboratory for Soft Chemistry and Functional Materials Ministry of Education Nanjing University of Science and TechnologyNanjing 210094JiangsuChina

Aqueous zinc-ion battery systems are attractive for next-generation energy storage devices,however,the unstable electrode electrolyte interphase,especially cathode electrolyte interphase(CEI),has induced rapid capacity attenuation,insufficient cycle life,and severe safety *** the researching of CEI formation,composition,dynamic structure,and reaction mechanisms would help in understanding the fundamental electrochemistry at CEI such as electron and ion transport processes,further strengthening the specific capacity,rate,and cycle performance of the cathode *** this review,we summarized the latest progress in understanding interfacial reaction mechanisms and ion dynamic behavior,emphasizing the impact of surface-specific adsorption and solvation behaviors on the interface's ultimate structure and chemical ***,the significant challenges that persist in CEI formation mechanisms,such as cathodic dissolution,by-product formation,electrostatic interactions,constrained electrochemical windows,oxygen evolution reaction,overpotentials,phase transitions,and additional factors,were *** challenges are explored to identify triggers contributing to the depletion of active materials and alterations in the composition or state of the ***,with a deep comprehension of interfacial behaviors,the review articulates innovative optimization strategies through a detailed categorization of approaches in electrolyte engineering,cathode engineering,and artificial CEI ***,future challenges and development directions of CEI are *** hope to offer insights for constructing robust CEI films to achieve high performance aqueous zinc-ion batteries.

关键词： Aqueous zinc-ion batteries Cathode-electrolyte interphase Energy storage

Inimitable 3D pyrolytic branched hollow architecture with multi-scale conductive network for microwave absorption

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Journal of Materials Science & technology 2024年第6期173卷 170-180页

作者： Jiajun Li Qianqian zhu Jiahui zhu Yuhang Cheng Zirui Jia Feng Lu Chao Wang Guanglei Wu Institute of Materials for Energy and Environment State Key Laboratory of Bio-fibers and Eco-textilesCollege of Materials Science and EngineeringQingdao UniversityQingdao266071China College of Chemistry and chemical engineering Qingdao UniversityQingdao266071China Technical Center of Qingdao Customs Qingdao266002China

To solve the electromagnetic pollution problem,the reasonable structure design and component control of the electromagnetic absorber is *** this work,three-dimensional(3D)pyrolytic branched hollow architecture carbon PBHAC/MoS_(2)composites were prepared via a hydrothermal and calcination two-step *** narrow-gap nano-size MoS_(2)acquired after vulcanization and micro-size 3D branched carbon skeleton PBHAC possess intensified conduction ***,the presence of potential differences between different phases creates a space charge region at the heterogeneous interface,resulting in strong interfacial *** resulting 3D branched hollow PBHAC/MoS_(2)composites exhibit optimized impedance matching and multiple loss ***,the 3D branched hollow carbon PBHAC/MoS_(2)composites have the best electromagnetic wave(EMW)absorption *** minimum reflection loss(RLmin)is-57.8 dB at 1.93 mm and the maximum effective absorption bandwidth(EAB_(max))is 6.08 GHz at 2 mm,which indicates the excellent EMW absorption performance of the ***,this composite is expected to be a microwave absorber with the characteristics of“thin,light,wide,and strong”.

关键词： Dielectric loss MoS_(2) Impedance matching Schottky barrier Microwave absorption

Experimental study on the activation of coal gasification fly ash from industrial CFB gasifiers

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Chinese Journal of chemical engineering 2024年第1期65卷 8-18页

作者： Qiyao Yang Xiaobin Qi Qinggang Lyu Zhiping zhu North China Electric Power University Beijing 102206China Institute of engineering Thermophysics Chinese Academy of SciencesBeijing 100190China Shanxi Key Laboratory of Coal Flexible Combustion and Thermal Conversion Datong 037000China University of Chinese Academy of Sciences Beijing 100049China Shanxi engineering research Center of Coal Clean Efficient Combustion and GasificationDatong 037000China

Coal gasification fly ash(CGFA)is an industrial solid waste from the coal circulating fluidized bed(CFB)gasification process,and it needs to be effectively disposed to achieve sustainable development of the *** realize the application of CGFA as a precursor of porous carbon materials,the physicochemical properties of three kinds of CGFA from industrial CFB gasifiers are ***,the activation potential of CGFA is acquired via steam activation experiments in a tube furnace ***,the fluidization activation technology of CGFA is practiced in a bench-scale CFB test rig,and its advantages are *** results show that CGFA is characterized by a high carbon content in the range of 54.06%–74.09%,an ultrafine particle size(d50:16.3–26.1 μm),and a relatively developed pore structure(specific surface area SSA:139.29–551.97 m^(2)·g^(-1)).The proportion of micropores in CGFA increases gradually with the coal *** activation experiments show that the pore development of CGFA mainly includes three stages:initial pore development,dynamic equilibrium between micropores and mesopores and pore *** SSA of lignite fly ash(LFA),subbituminous fly ash(SBFA)and anthracite fly ash(AFA)is maximally increased by 105%,13%and 72%after steam activation;the order of the largest carbon reaction rate and decomposition ratio of steam among the three kinds of CGFA is SBFA>LFA>*** the ratio of oxygen to carbon during the fluidization activation of LFA is from 0.09 to 0.19,the carbon conversion ratio increases from 14.4%to 26.8%and the cold gas efficiency increases from 6.8%to 10.2%.The SSA of LFA increases by up to 53.9%during the fluidization activation process,which is mainly due to the mesoporous *** to steam activation in a tube furnace reactor,fluidization activation takes an extremely short time(seconds)to achieve the same activation *** is expected to further improve the activation effect of LFA by regulating the carbo

关键词： Circulating fluidized bed Coal gasification fly ash Steam activation Pore structure evolution Fluidization activation

Effect of yttrium and manganese addition on catalytic soot combustion activity and anti-high-temperature stability of CeO_(2) catalyst

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Journal of Rare Earths 2024年第2期42卷 334-344,I0004页

作者： Yi zhu Xingyu Liu Wei Shi Jia Li Changbing Ye Ruimei Fang Huifeng zhu Shanhu Chen Li Lan College of Chemistry Biology and Environment Yuxi Normal UniversityYuxi 653100China Institute of Biology and Environmental engineering Yuxi Normal UniversityYuxi 653100China College of Environment and Resources Chongqing Technology and Business UniversityChongqing 400067China College of Chemistry and chemical engineering Jiangxi Science and Technology Normal UniversityNanchang 330013China College of Materials and Mechatronics Jiangxi Science and Technology Normal UniversityNanchang 330013China

In order to analyze the influence of the addition of yttrium and manganese on the soot combustion performance and high temperature stability of CeO_(2) catalyst,a series of Y/Mn-modified CeO_(2) catalysts were *** effects of structural properties,textural properties,oxygen vacancies,Ce^(3+),surface adsorbed oxygen species,reduction properties and desorption properties of oxygen species on the activity were analyzed by various characterization *** results of the activity test show that the addition of manganese is beneficial to enhancement of the activity,while the addition of yttrium increases the amount of reactive oxygen species,but decreases the *** aging at 700℃,the activity of the CeMn catalyst decreases most sharply,while the catalytic activity of the CeY catalyst can be maintained to a certain ***,the addition of yttrium and manganese at the same time can stabilize the *** fundamental reason is that yttrium and manganese move to the surface of the solid solution after aging,which increases the reduction performance of the catalyst,thus contributing to the increase of *** the activity of CeYMn catalyst decreases after aging at 800℃,it is still higher than that of other catalysts aged at 700℃.

关键词： CeO_(2)catalyst Soot catalytic combustion Diesel pollution control Rare earths High temperature stability Low temperature reduction performance

Efficient ammonia production over e_(g)-occupancy-optimized perovskite electrocatalysts

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Nano research 2024年第6期17卷 4682-4686页

作者： Mingfa Chen Yu Zhang Fulong Liu Zhenbao Zhang Yuming Dong Yongfa zhu Heqing Jiang Jiawei zhu Key Laboratory of Synthetic and Biological Colloids Ministry of EducationSchool of Chemical and Material EngineeringJiangnan UniversityWuxi 214122China Qingdao Institute of Bioenergy and Bioprocess technology Chinese Academy of SciencesQingdao 266101China School of Chemistry and chemical engineering Linyi UniversityLinyi 276005China Department of Chemistry Tsinghua UniversityBeijing 100084China

Renewable-energy-driven nitrate(NO_(3)^(−))electroreduction to ammonia(NH_(3))(NERA)has been an attractive technology for decarbonizing NH_(3)production and wastewater *** NERA efficiency requires electrocatalysts that are earth-abundant and show fantastic *** we report a semiempirical activity descriptor of eg occupancy(of surface B-site cations)for identifying inexpensive perovskite oxides with extremely high efficacy toward *** establish the descriptor by systematic investigations of more than 10 perovskite *** investigations demonstrate that their intrinsic NERA activities display a volcano-shaped dependence on eg occupancy and the optimized intrinsic activities are accessible at near-1 eg *** could plausibly be attributed to the favorable overlaps between surface adsorbates and vertically-oriented eg *** importantly,utilizing this descriptor,we predict a highly active,selective,and durable NERA electrocatalyst with a composition of Ba_(0.5)Sr_(0.5)Co_(0.8)Fe_(0.2)O_(3−δ)(BSCF).Because of its close-to-1 e_(g)occupancy(i.e.~1.2),the BSCF features a superior NH_(3)production rate of 0.12 g·h^(−1)·mg_(cat.)^(−1)(Faradaic efficiency of 97.8%)that is at top of the volcano plot,and substantially outperforms most NERA electrocatalysts reported in literature.

关键词： perovskite oxide nitrate electroreduction ammonia electrosynthesis eg occupancy

Piezoelectric materials for pollutants degradation: State-of-the-art accomplishments and prospects

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Chinese chemical Letters 2024年第4期35卷 61-72页

作者： Yuqing zhu Haohao Chen Li Wang Liqun Ye Houle Zhou Qintian Peng Huaiyong zhu Yingping Huang College of Materials and chemical engineering Key Laboratory of Inorganic Nonmetallic Crystalline and Energy Conversion MaterialsChina Three Gorges UniversityYichang 443002China engineering research Center of Eco-environment in Three Gorges Reservoir Region Ministry of EducationChina Three Gorges UniversityYichang 443002China College of Hydraulic&Environmental engineering China Three Gorges UniversityYichang 443002China School of Chemistry and Physics Queensland University of TechnologyBrisbaneQLD 4001Australia

Piezoelectric catalysis, a new catalytic method, is widely used in the field of environmental sanitation, including waste water treatment and dye degradation. However, in the face of the growing environmental pollution problem, the efficiency of piezoelectric catalysis is still hampered by the stress variation in the natural environment. Therefore, it is particularly important to improve the catalytic efficiency of piezoelectric materials. We divide piezoelectric materials into two categories: inorganic piezoelectric materials and organic piezoelectric materials. Then the mainstream inorganic piezoelectric materials are divided into four subcategories, namely:(1) MTiO_(3)(M = Ba, Sr),(2) bi-class catalytic materials,(3) MoX_(2)(X = S,Se), and(4) ZnO piezoelectric materials. The mainstream organic piezoelectric materials are divided into PVDF and g-C_(3)N_(4)materials. At the same time, the above materials are summarized to explain the excellent performance of materials from the perspective of structure and piezoelectric principle. In addition,we summarized the modification methods that can be applied to piezoelectric materials:(1) Morphology methods,(2) composites with heterojunctions, and(3) surface modification. Finally, we summarized the prospects of piezoelectric materials in the field of environment and water treatment.

关键词： Ultrasound Cavitation Piezoelectric materials Degradation Organic pollutants