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DFT investigation of half-metallic ferromagnetic rare earth based spinels Mgho_(2)Z_(4)(Z=S,Se)

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Journal of Rare Earths 2024年第1期42卷 121-128,I0005页

作者： Maiza Zanib Mumtaz Manzoor n.A.noor M.Waqas Iqbal Mazia Asghar h.h.hegazy A.Laref Department of Physics Riphah International UniversityLahore CampusPakistan Research Centre for Advanced Materials Science King Khalid UniversityP.O.Box 9004AbhaSaudi Arabia Department of Physics Faculty of ScienceKing Khalid UniversityP.O.Box 9004AbhaSaudi Arabia Department of Physics and Astronomy College of ScienceKing Saud UniversityRiyadh11451Saudi Arabia

half-metallic ferromagnetism,mech.n.cal as well as thermoelectric properties for rare earth-based spinels Mgho_(2)Z_(4)(Z=S,Se)were investigated using density functional theory(DFT).Structural optimization was done with Perdew-Burke-Ehrenzorf(PBE)sol-generalized gradient approximation(GGA)to calculate the lattice constant of both spinels comparable to experimental *** addition,Born stability criteria and negative formation energy show that our studied spinels are also structurally and dynamically stable in the cubic *** ferromagnetic(FM)state stability,we also calculated the energy differences among FM,antiferromagnetic(AFM),and non-magnetic(nM)***,Curie temperatures of ferromagnetic phases were also *** used Trans-Blaha improved BeckeJohnson(TB-mBJ)potential functional for electronics as well as magnetic characteristics,which lead to the consistent explanation of half-metallic ferromagnetism,representing the whole band-occupancy in material with exact detail of density of states(DOS).The stable FM state was examined in spinels due to the exch.n.e splitting of ho cation consisting of p-d hybridizations compatible with the result achieved for electronics band structure and ***,spin magnetic moment was explained in terms of anion,cation,and sharing charge on studied *** addition,the calculated thermoelectric properties clearly show that operation range of these systems may be utilized by future experimental works for identifying the potential applications of these systems.

关键词： ho-based spinels DFT simulations Mech.n.cal parameters Electronic properties hM ferromagnetism Figure of merit

Selective n-Methylation of n-Methylaniline with CO_(2) and h_(2) over Cu/In_(2)O_(3) Catalyst

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Ch.n.se Journal of Chemistry 2024年第3期42卷 276-282页

作者： huan Zh.n. Bo Qian Lin he State Key Laboratory for Oxo Synthesis and Selective Oxidation Lanzhou Institute of Chemical PhysicsChinese Academy of SciencesLanzhouGansu730000 China University of Ch.n.se Academy of Sciences Beijing100049 China

n-Methylation of amines with CO_(2) and h2 is a potential approach for CO_(2) utilization because n-methylated amines can be used as solvents and organic intermediates. In_(2)O_(3)-supported Cu (Cu/In_(2)O_(3)) acts as an effective heterogeneous catalyst for n-methylation reaction of n-methylaniline (MA) with CO_(2) and h_(2),showing higher n,n-dimethylaniline (DMA) selectivity th.n.other supported Cu catalysts. On one h.n.,the dispersion of Cu can be improved by the defective In_(2)O_(3) support. On the other h.n.,In_(2)O_(3) support is active in the dissociative adsorption of CO_(2) through C—O bond breaking. In addition,the h_(2) dissociation ability of In_(2)O_(3) can also be enh.n.ed by Cu. The combination of Cu and In_(2)O_(3) is effective in the activation of CO_(2),the adsorption of intermediate n-methylformanilide (MFA),the hydrogenation of MFA to DMA and the prohibition of C—n bond cleavage side reactions,thereby enh.n.ing the reaction rate of MA conversion and the selectivity to DMA.

关键词： n-Methylation CO_(2) Cu/In_(2)O_(3) Supported catalysts heterogeneous catalysis

Characterization of a novel Esterase Belonging to Family V from Marinobacter flavimaris

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Journal of Ocean University of Ch.n. 2024年第1期23卷 221-232页

作者： he Jingjing Zh.n. Yunhui WU Leilei WAnG Yaru Zh.n. he LIU Zh.n.ang ShI Xiaoch.n. Frontiers Science Center for Deep Ocean Multispheres and Earth System and College of Marine Life SciencesOcean University of ChinaQingdao 266003China Laboratory for Marine Ecology and Environmental Science Laoshan LaboratoryQingdao 266237China Institute of Evolution&Marine Biodiversity Ocean University of ChinaQingdao 266003China

Lipolytic enzymes have attracted enormous attentions because of their ability in ester hydrolysis,ester synthesis,transesterification and other biochemical *** are important sources of lipolytic enzymes applied in ***,a novel lipolytic enzyme encoded by esterase gene est1347 was identified in Marinobacter flavimaris WLL162,and was purified and *** lipolytic enzyme Est1347 consisted of 312 amino acid residues and a 21-amino-acids n-terminal signal peptide with a predicted molecular weight of 34.2 *** belongs to family V of bacterial lipolytic enzymes based on the amino acid sequence homology ***1347 is a mesophilic and alkali-resistant enzyme with the highest activity at 45℃and ph 8.5;it is stable at temperatures below 50℃and ph 7.5–***1347 showed a preference for middle-length chain substrate p-nPC10 and a wide range of other *** Km,Vmax,Kcat and Kcat/Km values of Est1347 for p-nPC10 in ph 8.5 at 45℃were 0.9411 mmol L^(−1),1285μmol min^(−1)mg^(−1),698.91 s^(−1)and 743.65 s^(−1)(mmol L^(−1))^(−1),*** is also tolerant to the metal ions,organic solvents and *** conclusion,the esterase Est1347 laid a foundation for further study of bacterial lipolytic enzyme family V.

关键词： esterase Marinobacter flavimaris enzymatic properties lipolytic enzyme family V

A Fractional-Order Ultra-Local Model-Based Adaptive neural network Sliding Mode Control of n-DOF Upper-Limb Exoskeleton With Input Deadzone

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IEEE/CAA Journal of Automatica Sinica 2024年第3期11卷 760-781页

作者： Dingxin he haoPing Wang Yang Tian Yida Guo the School of Automation Nanjing University of Science and TechnologyNanjing 210094China IEEE norinco Group Institute of navigation and Control Technology Beijing 100089China

This paper proposes an adaptive neural network sliding mode control based on fractional-order ultra-local model for n-DOF upper-limb exoskeleton in presence of uncertainties,external disturbances and input *** the model complexity and input deadzone,a fractional-order ultra-local model is proposed to formulate the original dynamic system for simple controller ***,the control gain of ultra-local model is considered as a *** fractional-order sliding mode technique is designed to stabilize the closed-loop system,while fractional-order time-delay estimation is combined with.n.ural network to estimate the lumped ***,a fractional-order ultra-local model-based neural network sliding mode controller(FO-nnSMC) is ***,to avoid disadvantageous effect of improper gain selection on the control performance,the control gain of ultra-local model is considered as an unknown ***,the nussbaum technique is introduced into the FO-nnSMC to deal with the stability problem with unknown ***,a fractional-order ultra-local model-based adaptive neural network sliding mode controller(FO-AnnSMC) is ***,the stability analysis of the closed-loop system with the proposed method is presented by using the Lyapunov ***,with the co-simulations on virtual prototype of 7-DOF iRehave upper-limb exoskeleton and experiments on 2-DOF upper-limb exoskeleton,the obtained compared results illustrate the effectiveness and superiority of the proposed method.

关键词： Adaptive control input deadzone model-free control n-DOF upper-limb exoskeleton neural network

Experimental distillation of tripartite quantum steering with an optimal local filtering operation

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Photonics Research 2024年第3期12卷 552-562页

作者： QIAn-XI Zh.n. XIAO-XU FAnG he LU School of Physics State Key Laboratory of Crystal MaterialsShandong UniversityJinan 250100China Sh.n.h.n.Research Institute of Sh.n.ong University Shenzhen 518057China

Multipartite Einstein-Podolsky-Rosen(EPR)steering admits multipartite entanglement in the presence of uncharacterized verifiers,enabling practical applications in semi-device-independent *** applications generally require stronger steerability,while the unavoidable noise weakens steerability and consequently degrades the performance of quantum information ***,we propose the local filtering operation that can maximally distill genuine tripartite EPR steering from n copies of three-qubit generalized Greenberger-horne-Zeilinger states,in the context of two semi-device-independent *** optimal filtering operation is determined by the maximization of assemblage *** and numerical results indicate the advantage of the proposed filtering operation wh.n.n is finite and the steerability of initial assemblages is ***,a proof-of-principle demonstration of two-copy distillation is realized with the optical *** advantage of the optimal local filtering operation is confirmed by the distilled assemblage in terms of higher assemblage fidelity with perfectly genuine tripartite steerable assemblages,as well as the greater violation of the inequality to witness genuine tripartite steerable *** results benefit the distillation of multipartite EPR steering in practice,where the number of copies of initial assemblages is generally finite.

关键词： filtering distillation optimal

Enh.n.ing lithium-sulfur battery performance with In_(2)O_(3)-In_(2)S_(3)@nSC heterostructures:Synergistic effects of double barrier and catalytic transformation

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Journal of Materials Science & Technology 2024年第2期169卷 105-114页

作者： Deqing he Ch.n.u Zhu Yutao huo Zh.n.hao Rao School of Energy and Environmental Engineering Hebei University of TechnologyTianjin 300401China hebei Key Laboratory of Thermal Science and Energy Clean Utilization Hebei University of TechnologyTianjin 300401China School of Low-carbon Energy and Power Engineering China University of Mining and TechnologyXuzhou 221116China

The sluggish redox reaction kinetics of lithium polysulfides(LiPSs)are considered the main obstacle to the commercial application of lithium-sulfur(Li-S)*** accelerate the conversion by catalysis and inhibit the shuttling of soluble LiPSs in Li-S batteries,a solution is proposed in this *** solution involves fabrication of n,S co-doped carbon coated In_(2)O_(3)/In_(2)S_(3)heterostructure(In_(2)O_(3)-In_(2)S_(3)@nSC)as a multifunctional host material for the *** In_(2)O_(3)-In_(2)S_(3)@nSC composite can reduce the Gibbs free energy for the conversion reactions of LiPSs,which results in superior *** synergy between different components in In_(2)O_(3)-In_(2)S_(3)@nSC and the unique 3D structure facilitate ion and electron transport in Li-S *** In_(2)O_(3)-In_(2)S_(3)@nSC/Li 2 S 6 cathode exhibits excellent rate capacity,with a capacity of 599 mAh g−1 at 5.5 C,and good cycle stability,with a capacity of 436 mAh g^(−1)after 1000 cycles at 1 ***,this study proposes a promising solution to improve the energy storage properties of Li-S batteries,which could potentially facilitate the commercialization of Li-S batteries.

关键词： Li-S battery Multifunctional host material Synergy heterostructures Energy storage properties

Infinitely many dichotomous solutions for the Schrödinger-Poisson system

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Science Ch.n. Mathematics 2024年第9期67卷 2049-2070页

作者： Yuke he Benniao Li Wei Long School of Mathematics and Statistics and Jiangxi Provincial Center for Applied Mathematics Jiangxi Normal UniversityNanchang 330022China

In this paper,we consider the following Schrodinger-Poisson system{-ε^(2)Δu+V(x)u+K(x)Φ(x)u=|u|^(p-1)u in R^(n),-ΔΦ(x)=K(x)u^(2)in Rn,,where e is a small parameter,1n+2/n-2,n∈[3,6],and V(x)and K(x)are potential functions with different decay at *** first prove the non-degeneracy of a radial low-energy ***,by using the non-degenerate solution,we construct a new type of infinitely many solutions for the above system,which are called“dichotomous solutions”,i.e.,these solutions concentrate both in a bounded domain and near infinity.

关键词： dichotomous solutions non-degeneracy Schrodinger-Poisson system

Catalytic enantioselective n-silylation of sulfoximine

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Ch.n.se Chemical Letters 2024年第4期35卷 352-356页

作者： Xingfen huang Jiefeng Zhu Chuan he Sh.n.h.n.Grubbs Institute and Department of Chemistry Guangdong Provincial Key Laboratory of CatalysisSouthern University of Science and TechnologyShenzhen 518055China Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education Hangzhou Normal UniversityHangzhou 311121China

A rhodium/diphosph.n.-catalyzed asymmetric cross-dehydrogenative coupling between sulfoximines and dihydrosilanes has been achieved. This is the first report on the enantioselective n-silylation of sulfoximines. The protocol gives access to a variety of Si-stereogenic n-silylated sulfoximines in decent yield(up to 99%) with excellent stereoselectivity(up to 99%), featuring high atom economy, and a cleaner manner with h2as the sole byproduct. The obtained bis-Si-stereogenic monohydrosilane product can be further converted into the corresponding chiral polymer with pendant sulfoximine groups.

关键词： n-Silylation of sulfoximine Chiral silylamine Si-stereogenic silanes Si-CADC Asymmetric catalysis

“Blocking and rebalance” mech.n.sm-guided design strategies of bimetallic doped 2D a-phosphorus carbide as efficient catalysts for n2 electroreduction

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Journal of Energy Chemistry 2024年第10期97卷 68-78页

作者： Ch.n. he Jianglong Ma Sh.n.Xi Wenxue Zh.n. State Key Laboratory for Mech.n.cal Behavior of Materials School of Materials Science and Engineering Xi'an Jiaotong University School of Materials Science and Engineering Chang'an University

Compared to single atom catalysts（SACs）,the introduction of dual atom catalysts（DACs） has a significantly positive effect on improving the efficiency in the electrocatalytic nitrogen reduction reaction（nRR） which provides an environmental alternative to the haber-Bosch ***,the research on the mech.n.sm and strategy of designing bimetallic combinations for better performance is still in its early ***,based on "blocking and rebalance" mech.n.sm,45 combinations of bimetallic pair doped α-phosphorus carbide（TMATMB@PC） are investigated as efficient nRR catalysts through density functional theory and mach.n. learning *** a multi-step screening,the combinations of TiV,TiFe,MnMo,and FeW exhibit highly efficient catalytic performance with significantly lower limiting potentials（-0.17,-0.18,-0.14,and-0.30 V,respectively）.Excitingly,the limiting potential for CrMo and CrW combinations is 0 V,which are considered to be extremely suitable for the nRR *** mech.n.sm of "blocking and rebalance" is revealed by the exploration of charge transfer for phosphorus atoms in electron blocking ***,the descriptor φ is proposed with mach.n. learning,which provides design strategies and accurate prediction for finding efficient *** work not only offers promising catalysts TMATMB@PC for nRR process but also provides design strategies by presenting the descriptor φ.

关键词： 2D α-phosphorus carbide DACs Inherent attributes Mach.n. learning nitrogen reduction reaction