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Syngas to ethanol on MoCu(211)surface:Effect of promoter Mo on C-O bond breaking and C-C bond formation

Chinese Journal of Chemical Engineering 2022年第5期35卷 78-89页

作者： Lijuan He cuimei zhi Lixia Ling Riguang Zhang Baojun Wang State Key Laboratory of Clean and Efficient Coal Utilization Taiyuan University of TechnologyTaiyuan 030024China Key Laboratory of Coal Science and Technology(Taiyuan University of Technology) Ministry of Education and Shanxi ProvinceTaiyuan 030024China College of Chemistry and Bioengineering Taiyuan University of Science and TechnologyTaiyuan 030024China College of Chemistry and Chemical Engineering Taiyuan University of TechnologyTaiyuan 030024China

The mechanism of syngas to ethanol on MoCu(211)surface has been researched by density functional theory(DFT)calculation,and the effects of Mo as a promoter on C-O bond breaking and C-C bond formation have been *** show that Cu-Mo atoms constitute the active sites on MoCu(211)surface after Mo atom being served as a promoter of Cu *** with Cu(211),MoCu(211)has two ***,CH_(3) is the most advantageous monomer on the MoCu(211)surface,which provides abundant CH_(3) intermediate for syngas to ***,the C-C bond is formed mainly by inserting CHO into the abundant CH_(3),and the generated CH_(3)CHO through multiple steps of hydrogenation to generate C_(2)H_(5)*** key of the promoter Mo on the MoCu(211)surface also has been verified by the analysis of its electronic *** charge density shows that the massive electron transfer from Mo to Cu,projected density of states(pDOS)shows that the electron transfer from Mo to Cu makes the d-band center of MoCu(211)nearer to the Fermi level,these indicate that the MoCu(211)catalytic capacity *** addition of Mo in the Cu-based catalyst not only can effectively solve the problem of C-O bond breaking,but also promote C-C bond *** the influence of Mo content on C-O bond breaking and C-C bond formation,compared with MoCu(211),the DFT results and the d-band center of Mo_(2)Cu(211)show that the increase of Mo content could not promote the synergistic effect of Cu/Mo on the generation of ethanol more effectively.

关键词： Syngas Ethanol DFT Cu catalyst Promoter Mo

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Learnware:small models do big

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Science China(Information Sciences) 2024年第1期67卷 39-50页

作者： zhi-Hua ZHOU zhi-Hao TAN National Key Laboratory for Novel Software Technology Nanjing University

There are complaints about current machine learning techniques such as the requirement of a huge amount of training data and proficient training skills,the difficulty of continual learning,the risk of catastrophic forgetting,and the leaking of data privacy/*** research efforts have been focusing on one of those concerned issues separately,paying less attention to the fact that most issues are entangled in *** prevailing big model paradigm,which has achieved impressive results in natural language processing and computer vision applications,has not yet addressed those issues,whereas becoming a serious source of carbon *** article offers an overview of the learnware paradigm,which attempts to enable users not to need to build machine learning models from scratch,with the hope of reusing small models to do things even beyond their original purposes,where the key ingredient is the specification which enables a trained model to be adequately identified to reuse according to the requirement of future users who know nothing about the model in advance.

关键词： artificial intelligence machine learning learnware

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P-symmetric Subharmonic Solutions for Nonlinear Hamiltonian Systems

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Acta Mathematica Sinica,English Series 2024年第6期40卷 1388-1408页

作者： Duan zhi ZHANG zhi Hao ZHAO School of Mathematical Sciences Nankai UniversityTianjin 300071P.R.China

In this paper,we prove that for each positive k≡1 mod m there exists a P-symmetric kmτ-periodic solution xk for asymptotically linear mτ-periodic Hamiltonian systems,which are nonautonomous and endowed with a *** the P-symmetric Hamiltonian function is semi-positive,one can prove,under a new iteration inequality of the Maslov-type P-index,that xk_(1) and xk_(2) are geometrically distinct for k_(1)/k_(2)≥(2n+1)m+1;and xk_(1),xk_(2) are geometrically distinct for k_(1)/k_(2)≥m+1 provided xk_(1) is non-degenerate.

关键词： P-symmetric subharmonic Hamiltonian systems Maslov-type index theory iteration inequality asymptotically linear

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Enhanced memristor performance via coupling effect of oxygen vacancy and ferroelectric polarization

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Journal of Materials Science & Technology 2024年第4期171卷 139-146页

作者： zhi Yun Yue zhi Dong Zhang Zhan Jie Wang Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang 110016China School of Materials Science and Engineering University of Science and Technology of ChinaShenyang 110016China School of Materials Science and Engineering Shenyang University of TechnologyShenyang 110870China

As a new type of nonvolatile memory,the resistive memristor has broad application prospects in in-formation storage and neural computing based on its excellent resistive switching(RS)*** present,it is still a great challenge to improve both ferroelectric polarization and leakage current to achieve a high RS on/offratio of ferroelectric ***,epitaxial Pb(Zr_(0.40)Ti_(0.60))O_(3)(PZT)thin films with low content Ca doping were deposited on the Nb:SrTiO_(3)substrate to prepare PCZT/NSTO het-erostructures and their RS behaviors were *** research findings show that compared with pure PZT film,the ferroelectric polarization of 1-mol%-Ca-doped PZT film is slightly improved,while the leak-age current is increased by three orders of ***,the RS on/offratio reaches 2.5×10^(5),about three orders of magnitude higher than pure PZT *** theoretical analysis reveals that the RS behavior of PCZT/NSTO heterostructures is controlled by the PCZT/NSTO interfacial barrier and the space charge-limited current *** results demonstrate that the ferroelectricity and electricity of ferroelectric thin films can be improved simultaneously by doping low-content Ca ions to increase the RS performance,which provides a good reference for the development of high-performance ferroelectric memristor devices.

关键词： Ferroelectric memristor Ca-doped PZT Ferroelectric polarization Oxygen vacancies Resistive switching

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Graphdiyne(C_(n)H_(2n-2))as an"electron transfer bridge"boosting photocatalytic hydrogen evolution over Zn_(0.5)Co_(0.5)S/MoS_(2)S-scheme heterojunction

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Rare Metals 2024年第5期43卷 1999-2014页

作者： Mei Li Jing-zhi Wang zhi-Liang Jin School of Chemistry and Chemical Engineering North Minzu UniversityYinchuan 750021China School of Chemistry and Chemical Engineering Ningxia Key Laboratory of Solar Chemical Conversion TechnologyKey Laboratory for Chemical Engineering and TechnologyState Ethnic Affairs CommissionNorth Minzu UniversityYinchuan 750021China

In the process of photocatalytic water cracking,the migration rate and utilization rate of photogenerated charges determine the hydrogen evolution performance of the *** this paper,a carbon isotope superconducting material graphdiyne(GDY)is prepared by mechanical ball milling and introduced into the S-scheme heterojunction Zn_(0.5)Co_(0.5)S/MoS_(2)inorganic *** terms of hydrogen evolution kinetics,GDY acts as an electron bridge,not only accelerating the migration of photogenerated carriers but also improving the utilization of photogenerated ***,the large twodimensional layer provides more loading and anchoring points for Zn_(0.5)Co_(0.5)S/MoS_(2),which increases the number of active *** ternary composite catalyst 20%GDY/Zn_(0.5)Co_(0.5)S/MoS_(2)(20-GCSM)generates 69.94μmol of hydrogen(5 h)in triethanolamine *** is 2.97 and1.80 times higher than Zn_(0.5)Co_(0.5)S and Zn_(0.5)Co_(0.5)S/MoS_(2),*** the cyclic experiment,it still has stable hydrogen evolution performance after standing for24 h(under dark conditions).In addition,the potential mechanism of photocatalytic hydrogen evolution is demonstrated through in-situ X-ray photoelectron *** work provides a reference for further research in the field of introducing carbon materials into photocatalytic systems and improving the utilization of photogenerated charges.

关键词： Graphdiyne S-scheme heterojunction Electron transfer bridge Hydrogen production

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Mixed Dead-time Effect Suppression Strategy for Modular Multilevel Converters

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CSEE Journal of Power and Energy Systems 2024年第3期10卷 1075-1084页

作者： zhi Geng Minxiao Han School of Electrical and Electronic Engineering North China Electric Power UniversityBeijing 102206China IEEE

Dead time is necessary for the coupled power switches to prevent shoot-through,especially in the modular multilevel converters(MMCs)with a large number of power *** paper proposes a dead-time effect suppression strategy for MMCs with nearest level *** operational principles of MMCs are first *** to the operational features of MMCs,the method that removes a switching signal from the coupled switches and the reduced switching frequency voltage balancing algorithms(RSFVBAs)are mixed in the proposed *** the intervals that are furthest away from the zerocrossing points(ZCP)of arm currents,the single switching signal method can completely eliminate the dead-time effect(DTE).Alternatively,the DTE is suppressed by the RSFVBA in intervals that are close to the *** the combination of the two methods,the dependence of the DTE suppression method on currents is reduced and the influences of ZCP are also released without degrading the normal operation performance of ***,the output performance of MMCs is improved and the voltage stress on the arm inductor dramatically ***,the validation of the method is verified by the simulation results with the professional tool Matlab/Simulink.

关键词： Dead-time effect modular multilevel converters switching frequency voltage balancing algorithm

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Isotopic dependence of the yield ratios of light fragments from different projectiles and their unified neutron skin thicknesses

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Nuclear Science and Techniques 2024年第3期35卷 228-236页

作者： Ting-zhi Yan Shan Li School of Energy and Power Engineering Northeast Electric Power UniversityJilin 132012China

The yield ratios of neutron-proton(R(n/p))and^(3)H-^(3)He(R(^(3)H∕^(3)He))with reduced rapidity from 0 to 0.5 were simulated at 50 MeV/u even-even ^(36−56)Ca+^(40)Ca,even-even ^(48−78)Ni+^(58)Ni,and ^(100−139)Sn(every third isotopes)+112 Sn for full reduced impact parameters using the isospin-dependent quantum molecular dynamics(IQMD)*** neutron and proton density distributions and root-mean-square radii of the reaction systems were obtained using the Skyrme-Hartree-Fock model,which was used for the phase space initialization of the projectile and target in *** defined the unified neutron skin thickness asΔRnp=^(1∕2) n−^(1∕2)p,which was negative for neutron-deficient *** unifiedΔRnp values for nuclei with the same relative neutron excess from different isotopic chains were nearly equal,except for extreme neutron-rich isotopes,which is a type of scaling *** yield ratios of the three isotopic chain-induced reactions,which depended on the reduced impact parameter and unified neutron skin thickness,were *** results showed that both R(n/p)and R(^(3)H∕^(3)He)decreased with a reduced impact parameter for extreme neutron-deficient isotopes;however,they increased with reduced impact parameters for extreme neutron-rich isotopes,and increased with theΔRnp of the projectiles for all reduced impact *** addition,a scaling phenomenon was observed betweenΔR np and the yield ratios in peripheral colli-sions from different isotopic chain projectiles(except for extreme neutron-rich isotopes).Thus,R(n/p)and R(^(3)H∕^(3)He)from peripheral collisions were suggested as experimental probes for extracting the neutron or proton skin thicknesses of non-extreme neutron-rich nuclei from different isotopic chains.

关键词： Exotic nuclei Unified neutron skin thickness Yield ratios IQMD

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Study of primordial deuterium abundance in Big Bang nucleosynthesis

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Nuclear Science and Techniques 2024年第3期35卷 208-215页

作者： zhi-Lin Shen Jian-Jun He Key Laboratory of Beam Technology of Ministry of Education College of Nuclear Science and TechnologyBeijing Normal UniversityBeijing 100875China Institute of Radiation Technology Beijing Academy of Science and TechnologyBeijing 100875China

Big Bang nucleosynthesis(BBN)theory predicts the primordial abundances of the light elements^(2) H(referred to as deuterium,or D for short),^(3)He,^(4)He,and^(7) Li produced in the early *** these,deuterium,the first nuclide produced by BBN,is a key primordial material for subsequent *** date,the uncertainty in predicted deuterium abundance(D/H)remains larger than the observational *** this study,the Monte Carlo simulation code PRIMAT was used to investigate the sensitivity of 11 important BBN reactions to deuterium *** found that the reaction rate uncertainties of the four reactions d(d,n)^(3)He,d(d,p)t,d(p,γ)^(3)He,and p(n,γ)d had the largest influence on the calculated D/H ***,the calculated D/H uncertainty cannot reach observational precision even with the recent LUNA precise d(p,γ)^(3) He *** the nuclear physics aspect,there is still room to largely reduce the reaction-rate uncertainties;hence,further measurements of the important reactions involved in BBN are still necessary.A photodisintegration experiment will be conducted at the Shanghai Laser Electron Gamma Source Facility to precisely study the deuterium production reaction of p(n,γ)d.

关键词： Big Bang nucleosynthesis Abundance of deuterium Reaction cross section Reaction rate Monte Carlo method

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Tetraethylenepentamine-functionalized magnetic mesoporous composites as a novel adsorbent for the removal Cr(Ⅲ)-ethylenediaminetetraacetic acid in complex solution

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Chinese Journal of Chemical Engineering 2024年第4期68卷 16-26页

作者： zhi Hu Jiahong Wang Tongtong Sun School of Environmental Science and Engineering Shaanxi University of Science&TechnologyXi'an 710021China Shaanxi Key Laboratory of Green Preparation and Functionalization of Inorganic Materials Xi'an 710021China

A novel tetraethylenepentamine(TEPA) functionalized magnetic mesoporous silica adsorbent(FNMs/TEPA) was prepared for the adsorption of Cr(Ⅲ)-ethylenediaminetetraacetic acid(EDTA)from wastewater. The characterization of the prepared adsorbent certified that TEPA was modified onto the magnetic mesoporous silicon(FNMs), while FNMs/TEPA maintained the ordered mesoporous and pristine magnetic properties. The batch adsorption experiments demonstrated that TEPA significantly enhanced the removal capacity of the adsorbent for Cr(Ⅲ)-EDTA. FNMs/TEPA exhibited an excellent adsorption property(13.84 mg·g-1) at p H 4.0. Even in the presence of high concentrations of coexisting ions and organic acids, the adsorption performance of FNMs/TEPA was stable. Experimental characterization and DFT demonstrated that the adsorption of Cr(Ⅲ)-EDTA was ascribed to the electrostatic interaction, hydrogen bonding, and complexation between Cr(Ⅲ)-EDTA and amino groups on the adsorbent surface. The analysis of the independent gradient model(IGM) shows that electrostatic interaction is the main mode of action in the adsorption process. Moreover, FNMs/TEPA demonstrated remarkable reusability in three regeneration cycles. These findings indicated that FNMs/TEPA possessed excellent application prospects in the disposal of wastewater containing Cr(Ⅲ)-EDTA.

关键词： TEPA functionalized magnetic mesoporous silicon Adsorption Cr(III)-EDTA Density functional theory calculations

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Combination of diketone and PAO to achieve macroscale oil-based superlubricity at relative high contact pressures

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Friction 2024年第5期12卷 869-883页

作者： Shaonan DU Chenhui ZHANG zhi LUO State Key Laboratory of Tribology in Advanced Equipment Tsinghua UniversityBeijing100084China Beijing National Laboratory of Molecular Sciences CAS Key Laboratory of Engineering PlasticsInstitute of ChemistryChinese Academy of SciencesBeijing100190China

1-(4-ethylphenyl)-nonane-1,3-dione(0206)is an oil-soluble liquid molecule with rod-like *** this study,the chelate(0206-Fe)with octahedral structure was prepared by the reaction of ferric chloride and 1,*** experimental results show that when using 0206 and a mixed solution containing 60%0206-Fe and 40%0206(0206-Fe(60%))as lubricants of the steel friction pairs,superlubricity can be achieved(0.007,0.006).But their wear scar diameters(WSD)were very large(532µm,370µm),which resulted in the pressure of only 44.3 and 61.8 MPa in the contact areas of the friction *** 0206-Fe(60%)was mixed with PAO6,it was found that the friction coefficient(COF)decreased with increase of 0206-Fe(60%)in the *** the ratio of 0206-Fe(60%)to PAO6 was 8:2(PAO6(20%)),it exhibited better comprehensive tribological properties(232.3 MPa).Subsequent studies have shown that reducing the viscosity of the base oil in the mixed solution helped to reduce COF and increased *** the COF,contact pressure,and running-in time,it was found that the mixed lubricant(Oil3(20%))prepared by the base oil with a viscosity of 19.7 mPa·s(Oil3)and 0206-Fe(60%)exhibited the best tribological properties(0.007,161.4 MPa,3,100 s).

关键词： diketone oil-based lubricants chelate superlubricity

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