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Application of the ABEEM/MM model in studying the properties of the water clusters(H_2O)_n(n=7-10)

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Science china chemistry 2007年第2期50卷 190-204页

作者： QIAN Ping & yang zhongzhi faculty of chemistry and chemical engineering,liaoning normal university,dalian 116029,china faculty of chemistry and chemical engineering Liaoning Normal University Dalian China

ABEEM/MM model has been applied to compute the various properties characterizing water clusters(H2O) n(n = 7-10) ,such as optimized geometries,the hydrogen bonds number,cluster interaction en-ergies,stabilities,ABEEM charge distributions,dipole moments,structural parameters,and so on,and to describe the transition reflected by the hexamer region from two-dimensional(from dimer to pen-tamer) to three-dimensional structures(for clusters larger than the hexamer) .

关键词： ABEEM/MM model the atom-bond electronegativity equalization method molecular mechanics water clusters

Heterostructural NiFeW disulfide and hydroxide dual‐trimetallic core‐shell nanosheets for synergistically effective water oxidatio

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Carbon Energy 2024年第8期6卷 192-204页

作者： Peng‐Fei Guo yang yang Bing Zhu Qian‐Nan yang Yan Jia Wei‐Tao Wang Zhao‐Tie liu Shi‐Qiang Zhao Xun cui Key Laboratory of chemical Additives for china National Light Industry College of Chemistry and Chemical EngineeringShaanxi University of Science and TechnologyXi'anChina School of chemistry and chemical engineering Shaanxi Normal UniversityXi'anChina Key Laboratory of Carbon Materials of Zhejiang Province Wenzhou Key Lab of Advanced Energy Storage and ConversionZhejiang Province Key Lab of Leather EngineeringCollege of Chemistry and Materials EngineeringWenzhou UniversityWenzhouChina State Key Laboratory of New Textile Materials and Advanced Processing Technologies Wuhan Textile UniversityWuhanChina

A stable and highly active core‐shell heterostructure electrocatalyst is essential for catalyzing oxygen evolution reaction(OER).Here,a dual‐trimetallic core‐shell heterostructure OER electrocatalyst that consists of a NiFeWS_(2)inner core and an amorphous NiFeW(OH)_(z)outer shell is designed and synthesized using in situ electrochemical *** electrochemical measurements of different as‐synthesized catalysts with a similar mass loading suggest that the core‐shell Ni_(0.66)Fe_(0.17)W_(0.17)S_(2)@amorphous NiFeW(OH)_(z)nanosheets exhibit the highest overall performance compared with that of other bimetallic reference catalysts for the ***,the nanosheet arrays were in situ grown on hydrophilic‐treated carbon paper to fabricate an integrated three‐dimensional electrode that affords a current density of 10 mA cm^(−2)at a small overpotential of 182 mV and a low Tafel slope of 35 mV decade^(−1)in basic *** Faradaic efficiency of core‐shell Ni_(0.66)Fe_(0.17)W_(0.17)S_(2)@amorphous NiFeW(OH)_(z)is as high as 99.5%for *** scanning electron microscope,transmission electron microscope,and X‐ray photoelectron spectroscopy analyses confirm that this electrode has excellent stability in morphology and elementary composition after long‐term electrochemical ***,density functional theory calculations further indicate that the core‐shell heterojunction increased the conductivity of the catalyst,optimized the adsorption energy of the OER intermediates,and improved the OER *** study provides a universal strategy for designing more active core‐shell structure electrocatalysts based on the rule of coordinated regulation between electronic transport and active sites.

关键词： amorphous NiFeW hydroxide core‐shell heterojunction in situ electrochemical tuning NiFeW disulfide oxygen evolution reaction

A Composite Elastomer with Photo-responsive Shape Memory and Programmable Hygroscopic Actuation Functionalities

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Chinese Journal of Polymer Science 2024年第10期42卷 1470-1478,I0009页

作者： Xiang-Xi cui Li Shang Zhong-Wen liu Zhao-Tie liu Jin-Qiang Jiang Guo Li Key Laboratory of Syngas Conversion of Shaanxi Province School of Chemistry and Chemical EngineeringShaanxi Normal UniversityXi’an710062China

Developing hydroscopic actuators with simultaneous high elasticity,shape programmability and tunable actuating behaviors are highly desired but still *** this study,we propose an orthogonal composite design to develop such a *** developed composite elastomer comprises carboxyl group-grafted polystyrene-block-poly(ethylene-co-butylene)-block-polystyrene(SEBS-g-COOH)as the elastic substrate,and a synthesized azobenzene derivative as the functional filler(Azo12).By surface treatment using acidic and base solutions,the carboxyl groups on the surface can reversibly transform into carboxylate groups,which render the composite tunable hygroscopic actuating *** another aspect,the added filler undergoes trans-to-cis isomerization when exposed to UV light irradiation,leading to liquefaction of the crystalline aggregates formed by Azo12 *** liquefied Azo12 molecules can autonomously resotre their trans form and reform the crystalline *** reversible change in crystralline structure is utilized to realize the shape memory property,and 5 wt%of Azo12addition is adequate for the composite to exhibit photo-responsive shape memory behavior without compromising much of the *** regualtion of external geometry by shape memory effect is effective in altering the actuating *** proposed method can be extend to designing different composites with the demonstrated functionalities.

关键词： Actuator Shape memory Photo-responsive Hygroscopic responsive Azobenzene

Tuning the local coordination environment of silver(Ⅰ) coordination networks with counterions for enhanced electrocatalytic CO_(2) reduction

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Science china chemistry 2024年第5期67卷 1524-1530页

作者： Xiaofeng cui Xueting Wang Cong Fu Bing liu Mei-Yan Gao Tingting Kong Yujie Xiong Anhui engineering Research Center of Carbon Neutrality The Key Laboratory of Functional Molecular SolidsMinistry of EducationAnhui Laboratory of Molecular-Based MaterialsCollege of Chemistry and Materials ScienceAnhui Normal UniversityWuhu 241002China Department of chemical Sciences Bernal InstituteUniversity of LimerickLimerick V94 T9PXRepublic of Ireland School of chemistry and Materials Science University of Science and Technology of ChinaHefei 230026China School of chemical and Material engineering Jiangnan UniversityWuxi 214122China

Very recently, the local coordination environment of active sites has been found to strongly influence their performance in electrocatalytic CO_(2) reduction by tuning the intrinsic kinetics of CO_(2) activation and intermediate stabilization. It is imperative to elucidate the mechanism for such an influence towards the rational design of efficient catalysts;however, the complex interactions between the multiple factors involved in the system make it challenging to establish a clear structure–performance relationship. In this work, we chose ion-intercalated silver(I)-based coordination networks(AgCNs) with a well-defined structure as a model platform, which enables us to understand the regulation mechanism of counterions as the counterions are the only tuning factor involved in such a system. We prepared two isostructural Ag CNs with different intercalation ions or counterions of BF_(4)^(-) and ClO_(4)^(-)(named as AgCNs-BF_(4) and AgCNs-ClO_(4)) and found that the former has a more competitive CO_(2) electroreduction performance than the latter. AgCNs-BF_(4) achieves the highest Faradaic efficiency for CO_(2) to CO of 87.1% at-1.0 V(vs. RHE) with a higher partial current density, while AgCNs-ClO_(4) exhibits only 77.2% at the same applied *** characterizations and theoretical calculation reveal that the presence of BF_(4)^(-)is more favorable for stabilizing the COOH^(*) intermediate by weakening hydrogen bonds, which accounts for the superior activity of Ag CNs-BF_(4).

关键词： electrocatalytic CO_(2) reduction coordination networks local environment counterions intercalation ions

Solutions to a set of independent reaction equations for plasma systems using atomic matrix algorithm

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Solutions to a set of independent reaction equations for pla...

Online diagnosis of electron excitation temperature in CH_4+H_2 discharge plasma at atmospheric pressure by optical emission spectra

第十五届全国等离子体科学技术会议

作者： Jin-Hua cui faculty of chemistry and chemical engineering,liaoning normal university,dalian 116021,china

This paper presents solutions to maximal independent reaction numbers and stoichiometric coefficients for all the chemical compositions in the catalytic reaction systems under plasmas using atomic matrix algorithm,whereby writing out maximal sets of independent reaction equations for the *** catalytic reactions of greenhouse gases such as methane and carbon dioxide under plasmas for examples,I found and corrected some concept or expression and verdict mistakes in references by reasoning and verifying computational formulae *** results shows that the revised atomic matrix algorithm is of significant theoretic and applied values to further researches on the more complicated reaction mechanisms and processes in the catalysis systems under *** the revised algorithm highlights capable to carry on a thorough investigation into chemical process kinetics and stoichiometry,especially into that for Plasma chemistry,a new developing cross-discipline on chemistry and physics, and beneficial to protect the global environments and to keep the climate changes within limits and promote the realization of low-carbon economy.

关键词： plasma reaction mechanism atomic matrix stoichiometric coefficient independent reaction number

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Science china(Physics,Mechanics & Astronomy) 2008年第12期51卷 1892-1896页

作者： cui JinHua1, XU ZhenFeng2, ZHANG JiaLiang3↑, NIE QiuYue3, XU GenHui4 & REN LongLiang5 1 faculty of chemistry and chemical engineering, liaoning normal university, dalian 116021, china 2 Technique Center for Modern Education, Liaodong College, Dandong 126709, china 3 State Key Laboratory for Materials Modification by Laser, Ion and Electron Beams, dalian university of Technology, dalian 116023, china 4 College of chemical engineering, Tianjin university, Tianjin 300072, china 5 Department of Physics, Science College, Tianjin university, Tianjin 300072, china faculty of chemistry and chemical engineering Liaoning Normal University Dalian China Technique Center for Modern Education Liaodong College Dandong China State Key Laboratory for Materials Modification by Laser Ion and Electron Beams Dalian University of Technology Dalian China College of chemical engineering Tianjin University Tianjin China Department of Physics Science College Tianjin University Tianjin China

Methane coupling under low temperature plasmas at atmospheric pressure is a green process by use of renewable sources of energy. In this study, CH4+H2 dis- charge plasma was on-line diagnosed by optical emission spectra so as to char- acterize the discharge system and to do spade work for the optimization of the technical parameters for future commercial production of methane coupling under plasmas. The study was focused on a calculation method for the online diagnosis of the electron excitation temperature in CH4+H2 discharge plasma at atmospheric pressure. The diagnostic method is easy, efficient and fairly precise. A serious er- ror in a literature was corrected during the reasoning of its series of equations formerly used to calculate electron temperatures in plasmas.

关键词： low temperature plasma electron excitation temperature optical emission spectrum online diagnosis

Enzymatically controlled DNA tetrahedron nanoprobes for specific imaging of ATP in tumor

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Chinese chemical Letters 2024年第8期35卷 221-224页

作者： Xiaohong Wen Mei yang Lie Li Mingmin Huang Wei cui Suping Li Haiyan Chen Chen Li Qiuping Guo College of Biology State Key Laboratory of Chemo/Biosensing and ChemometricsCollege of Chemistry and Chemical EngineeringKey Laboratory for Bio-Nanotechnology and Molecular Engineering of Hunan ProvinceHunan UniversityChangsha 410082China

Intracellular ATP is an emerging biomarker for cancer early diagnosis because it is a key messenger for regulating the proliferation and migration of cancer ***,the conventional ATP biosensing strat-egy is often limited by the undesired on-target off-tumor ***,we reported a novel strategy to design enzymatically controlled DNA tetrahedron nanoprobes(En-DT)for biosensing and imaging ATP in tumor *** En-DT was designed via rational engineering of structure-switching aptamers with the incorporation of an enzyme-activatable site and further conjugation on the DNA *** En-DT could be catalytically activated by apurinic/apyrimidinic endonuclease 1(APE1)in cancer cells,but they did not respond to ATP in normal cells,thereby enabling cancer-specific ATP biosensing and imaging in vitro and in vivo with improved tumor *** strategy would facilitate the precise detection of a broad range of biomarker in tumors and may promote the development of smart probes for cancer diagnosis.

关键词： Enzyme-controlled APE1 DNA tetrahedron Cancer-specific ATP biosensing

Highly efficient solution-processed organic photovoltaics enabled by improving packing behavior of organic semiconductors

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Science china chemistry 2024年第3期67卷 890-897页

作者： Xinyue cui Hongxiang Li Hao Lu Yuqiang liu Guangliu Ran Rui liu Huarui Zhang Xueqing Ma Dawei Li Yi Lin Jifa Yu Wenkai Zhang Lei Cai Yahui liu Pei Cheng Andong Zhang Zaifei Ma Guanghao Lu Zhishan Bo College of Textiles and Clothing State Key Laboratory of Bio-fibers and Eco-textilesQingdao UniversityQingdao 266071China State Key Laboratory of Polymer Materials engineering College of Polymer Science and EngineeringSichuan UniversityChengdu 610065China Department of Physics and Applied Optics Beijing Area Major Laboratory Center for Advanced Quantum StudiesBeijing Normal UniversityBeijing 100875China Shandong Province Key Laboratory of Medical Physics and Image Processing Technology School of Physics and ElectronicsShandong Normal UniversityJinan 250014China Beijing Key Laboratory of Energy Conversion and Storage Materials College of ChemistryBeijing Normal UniversityBeijing 100875China Center for Advanced Low-Dimension Materials State Key Laboratory for Modification of Chemical Fibers and Polymer MaterialsCollege of Materials Science and EngineeringDonghua UniversityShanghai 201620China Frontier Institute of Science and Technology Xi'an Jiaotong UniversityXi'an 710054China

Solution processability is a unique property of organic semiconductors. The compact and regular π-π stacking between molecules is paramount in the performance of organic optoelectronic devices. However, it is still a challenge to improve their stacking quality without sacrificing the solution-processability from the aspect of materials design. Here, delicately engineered additives are presented to promote the formation of ordered aggregation of conjugated molecules by regulating their nucleation and growth dynamics. Intriguingly, the long-chain BTP-eC9-4F molecules can realize ordered aggregation comparable to short-chain ones without sacrificing processability. The domain size of BTP-eC9-4F aggregation is enlarged from 24.2 to 32.2 nm in blend *** exciton diffusion and charge transport become faster, contributing to the suppression of recombination losses. As a result, a power conversion efficiency of 19.2% is achieved in D18:BTP-eC9-4F based organic photovoltaics. Our findings demonstrate a facile strategy to improve the packing quality of solution-processed organic semiconductors for high-efficiency photovoltaics and beyond photovoltaics.

关键词： organic semiconductor organic photovoltaic charge transport solution processability

Growth of Noncentrosymmetric Two-Dimensional Single Crystals

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Precision chemistry 2024年第7期2卷 330-354页

作者： Guoliang cui Jiajie Qi Zhihua Liang Fankai Zeng Xiaowen Zhang Xiaozhi Xu Kaihui liu Guangdong Basic Research Center of Excellence for Structure and Fundamental Interactions of Matter Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum MaterialsSchool of PhysicsSouth China Normal UniversityGuangzhou 510631China Guangdong−Hong Kong Joint Laboratory of Quantum Matter Frontier Research Institute for PhysicsSouth China Normal UniversityGuangzhou 510631China State Key Laboratory for Mesoscopic Physics Frontiers Science Center for Nano-optoelectronicsSchool of PhysicsPeking UniversityBeijing 100871China Songshan Lake Materials Laboratory Institute of PhysicsChinese Academy of SciencesDongguan 523820China

Among the various two-dimensional(2D)materials,more than 99%of them are ***,since the commonly used substrates are generally centrosymmetric,antiparallel islands are usually inevitable in the growth of noncentrosymmetric 2D materials because of the energetic equivalency of these two kinds of antiparallel islands on centrosymmetric ***,achieving the growth of noncentrosymmetric 2D single crystals has long been a great challenge compared with the centrosymmetric ones like *** this review,we presented the remarkable efforts and progress in the past decade,through precise chemical *** first discussed the great challenge and possible strategies in the growth of noncentrosymmetric 2D single ***,we focused on the advancements made in producing representative noncentrosymmetric 2D single crystals,including hexagonal boron nitride(hBN),transition metal dichalcogenides(TMDs),and other noncentrosymmetric 2D *** last,we summarized and looked forward to future research on the growth of layer-,stacking-,and twist-controlled noncentrosymmetric 2D single crystals and their heterostructures.

关键词： noncentrosymmetric two-dimensional materials single crystals hexagonal boron nitride transition metal dichalcogenides