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“Capture-activation-recapture” mechanism-guided design of double-atom catalysts for electrocatalytic nitrogen reduction

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Journal of Energy Chemistry 2024年第9期96卷 437-447页

作者： cheng He shiqi yan Wenxue Zhang state Key Laboratory for Mechanical Behavior of Materials School of Materials Science1nd EngineeringXi’an Jiaotong UniversityXi’an 710049ShaanxiChina school of Materials science1nd Engineering Chang’an UniversityXi’an 710064ShaanxiChina

Compared with the traditional industrial nitrogen fixation, electrocatalytic methods, especially those utilizing double-atom catalysts containing nonmetals, can give good consideration to the economy and environmental protection. However, the existing “acceptance-donation” mechanism is only applicable to bimetallic catalysts and nonmetallic double-atom catalysts containing boron atoms. Herein, a novel “capture-activation-recapture” mechanism for metal-nonmetal double-atom catalyst is proposed to solve the problem by adjusting the coordination environments of nonmetallic atoms and utilizing the activation effect of metal atoms on nitrogen. Based on this mechanism, the nitrogen reduction reaction (NRR) activity of 48 structures is calculated by density functional theory calculation, and four candidates are selected as outstanding electrocatalytic nitrogen reduction catalysts: si-Fe@NG (U_(L) = –0.14 V), si-Co@NG (U_(L)= –0.15 V), si-Mo@BP1 (U_(L) = 0 V), and si-Re@BP1 (U_(L) = –0.02 V). The analyses of electronic properties further confirm “capture-activation-recapture” mechanism and suggest that the difference in valence electron distribution between metal and si atoms triggers the activation of N≡N bonds. In addition, a machine learning approach is utilized to generate an expression and an intrinsic descriptor that considers the coordination environment to predict the limiting potential. This study offers profound insight into the synergistic mechanism of TM and si for NRR and guidance in the design of novel double-atom nitrogen fixation catalysts.

关键词： "Capture-activation-recapture"mechanism Double-atom catalyst Nitrogen reduction reaction Density functional theory

Model-driven path planning for robotic plasma cutting of branch pipe with single y-groove based on pipe-rotating scheme

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Advances in Manufacturing 2024年第1期12卷 94-107页

作者： yan Liu Qiu Tang Xin-cheng Tian school of Control science and Engineering Shandong UniversityJinan250061People’s Republic of China Engineering Research Center of Intelligent Unmanned system Ministry of EducationJinan250061People’s Republic of China school of Mechanical and Electronic Engineering Shandong Jianzhu UniversityJinan250101People’s Republic of China

The automatic cutting of intersecting pipes is a challenging task in *** improved automation and accuracy,this paper proposes a model-driven path planning approach for the robotic plasma cutting of a branch pipe with a single ***,it summarizes the intersection forms and introduces a dual-pipe intersection *** on this model,the moving three-plane structure(a description unit of the geometric characteristics of the intersecting curve)is constructed,and a geometric model of the branch pipe with a single y-groove is ***,a novel mathematical model for plasma radius and taper compensation is ***,the compensation model and groove model are integrated by establishing movable ***,to prevent collisions between the plasma torch and workpiece,the torch height is planned and a branch pipe-rotating scheme is *** the established models and moving frames,the planned path description of cutting robot is provided in this novel *** accuracy of the proposed method is verified by simulations and robotic cutting experiments.

关键词： Automatic groove cutting of intersecting pipes Model-driven robot path planning Plasma beam radius and taper compensation

Open-shell Oligomers and Polymers: Theory, Characterization Methods, Molecular Design, and Applications

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Chinese Journal of Polymer science 2024年第4期42卷 417-436页

作者： Xue-Qing Wang cheng song Ting Lei Key Laboratory of Polymer Chemistry and Physics(Ministry of Education) School of Materials Science and EngineeringPeking UniversityBeijing100871China

Open-shell oligomers and polymers have exhibited intriguing electronic and magnetic properties, making them highly desirable for a wide range of applications, including ambipolar organic field-effect transistors (OFETs), photodetectors, organic thermoelectrics, and spintronics. Although open-shell ground states have been observed in certain small molecules and doped organic semiconductors, the exploration of open-shell ground-state conjugated polymers is still limited, and the strategies for designing these polymers remain obscure. This review aims to briefly introduce the theory and characterization methods of open-shell conjugated polymers, along with an overview of recent progress and applications. The objective is to stimulate further advancements and investigations in this promising area by shedding light on the potential of open-shell conjugated polymers and the challenges that lie ahead.

关键词： Conjugated polymers Open-shell molecules High-spin ground state Donor-acceptor(D-A)polymers Optoelectronic and magnetic properties

Towards a blood ecosystem approach to dissect systemic diseases

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science China(Life sciences) 2024年第7期67卷 1528-1531页

作者： Hong Wang Tao cheng state Key Laboratory of Experimental Hematology Haihe Laboratory of Cell EcosystemNational Clinical Research Center for Blood DiseasesInstitute of Hematology&Blood Diseases HospitalChinese Academy of Medical Sciences&Peking Union Medical CollegeTianjin 300020China Tianjin Institutes of Health science Tianjin 301600China

systemic diseases,in contrast to localized ailments,exert widespread effects and can impact the entire *** of systemic diseases encompass autoimmune disorders,infectious diseases,metabolic disorders,and chronic conditions like *** diseases often entail intricate interactions among diverse organs,tissues,and physiological systems,influenced by a myriad of factors.

关键词： diseases organs autoimmune

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Designing novel adaptive dynamic event-triggered protocols for uncertain multi-agent systems

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science China(Information sciences) 2024年第1期67卷 310-311页

作者： Bin cheng Bin HE College of Electronics and Information Engineering Tongji University Frontiers science Center for Intelligent Autonomous systems

Multi-agent systems (MAss) have garnered widespread attention and have been investigated by numerous researchers in recent years, primarily due to their broad applications in industry, transportation, agriculture, and astronomy. While studying the cooperative control of MAss, numerous researchers place emphasis on reducing the frequency of communication among neighboring agents.

关键词： Directed graphs

Cohomology groups of a new class of Kadison-singer algebras

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science China Mathematics 2024年第3期67卷 593-606页

作者： Guangyu An Xing cheng Jun sheng school of Mathematics and Data science Shaanxi University of Science and TechnologyXi’an 710021China

Let N be a maximal discrete nest on an infinite-dimensional separable Hilbert space H,ξ=∑^(∞)_(n=1)en/2n be a separating vector for the commutant N',E_(ξ)be the projection from H onto the subspace[Cξ]spanned by the vectorξ,and Q be the projection from K=H⊕H⊕H onto the closed subspace{(η,η,η)^(T):η∈H}.suppose that L is the projection lattice generated by the projections(E_(ξ) 0 0 0 0 0 0 0 0),{(E 0 0 0 0 0 0 0 0):E∈N},(I 0 0 0 I 0 0 0 0) and *** show that L is a Kadison-singer lattice with the trivial ***,we prove that every n-th bounded cohomology group H~n(AlgL,B(K))with coefficients in B(K)is trivial for n≥1.

关键词： Kadison-singer algebra Kadison-singer lattice derivation cohomology group

Investigations of nuclear chirality at iThemba LABs

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Frontiers of physics 2024年第2期19卷 7-38页

作者： R.A.Bark E.A.Lawrie C.Liu s.y.Wang iThemba Laboratory for Accelerator Based sciences National Research FoundationP.O.Box 722Somerset-West 7129South Africa Department of Physics University of the Western CapePrivate Bag X177535BellvilleSouth Africa shandong Provincial Key Laboratory of Optical Astronomy and solar-Terrestrial Environment Institute of Space SciencesShandong UniversityWeihai 264209China

Progress in the studies of chirality in atomic nuclei at iThemba LABs is *** regions of chirality,around mass 80 and 190 have been discovered using the AFRODITE array,specifically in the nuclei^(74)As,^(78,80,82)Br,^(81)Kr,and^(193,194,198)*** phenomena have been observed,including multiple chiral bands in the same nucleus,the coexistence of octupole correlations and nuclear chirality,and the coexistence of pseudo spin and nuclear *** best example of chiral degeneracy to date was found in ^(194)*** level scheme of ^(106)Ag has been revisited and interpreted in terms of two-and four-quasiparticle *** using the particle-rotor model have shown that the fingerprints of chirality in the two-quasiparticle system only can occur in an idealised model *** systems with a higher number of quasiparticles,the calculations showed that nuclear chirality can persist.

关键词： chirality high-spin states particle-rotor model

Rational schur superalgebras

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Algebra Colloquium 2024年第2期31卷 209-220页

作者： Andrew Riesen shun-Jen cheng Department of Mathematical and statistical sciences University of Alberta 1132489 Ave NWEdmontonAlbertaCanada 不详

We develop and study the generalization of rational schur algebras to the super *** to the classical case,this provides a new method for studying rational supermodules of the general linear supergroup GL(m|n).Furthermore,we establish a schur-Weyl duality result for rational schur superalgebras and conclude that under certain conditions these objects will be semisimple.

关键词： schur algebra supermathematics general linear supergroup

search for production of dark fermion candidates in association with heavy neutral gauge boson decaying to dimuon in proton-proton collisions at√s=8 TeV using CMs open data

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Chinese Physics C 2024年第4期48卷 6-13页

作者： y.Mahmoud H.Abdallah M.T.Hussein s.Elgammal Centre for theoretical physics The British University in EgyptEgypt Physics Department Faculty of ScienceCairo UniversityEgypt

In this study,we conducted a search for dark matter using a part of the data recorded by the CMs experiment during run-I of the LHC in 2012 with a center of mass energy of 8 TeV and an integrated luminosity of 11.6 fb−*** data were gathered from the CMs open *** matter,in the framework of the simplified model(mono-Z′),can be produced from proton-proton collisions in association with a new hypothetical gauge boson,Z′.Thus,the search was conducted in the dimuon plus large missing transverse momentum *** benchmark scenario of mono-Z′,which is known as light vector,was used for interpreting the CMs open *** evidence of dark matter was observed,and exclusion limits were set on the masses of dark matter and Z′at 95%confidence level.

关键词： dark matter large hadron collider CMs open data search for new physics dark fermion