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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 Science and EngineeringXi’an Jiaotong UniversityXi’an 710049ShaanxiChina School of Materials Science and 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

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Crystalline-amorphous M@MN_x(M=Co,Fe,Ni)encapsulated in nitrogen-doped carbon for enhanced efficient and durable hydrogen evolution reaction

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Rare Metals 2024年第4期43卷 1547-1556页

作者： yang yang Xiao-Chuan Duan shao-Hui Guo Xian-Ming zhang College of Materials Science and Engineering College of ChemistryKey Laboratory of Interface Science and Engineering in Advanced MaterialsTaiyuan University of TechnologyYuci030600China

Developing earth-abundant electrocatalysts for hydrogen evolution reaction(HER)is important for the sustainable energy ***,efficient and stable heterocatalysts consisting of crystalline-amorphous M@MN_(x)(M=Co,Fe,Ni)encapsulated in N-doped carbon layers supported with N-doped graphene sheets(denoted as M@MN_(x)@NC-NG)are synthesized by facile hydrothermal reaction and nitridation *** the nitriding process,metal ions in M(tzbc)_2(H_(2)O)_4(tzbc=4-(1H-1,2,4-triazol-1-yl)benzoic acid)complexes are reduced to crystalline M cores,accompanied by the formation of amorphous MN_(x)shells;the tzbc ligands are insitu carbonized to form outermost N-doped carbon(NC)layers that connect with inner MN_(x)via M-N-C motifs inherited from the complex precursors and inhibit the transition of MN_(x)from amorphous to crystalline *** Co@CoN_(x)@NC-NG catalyst exhibits excellent HER activity with small overpotentials of 45 and 64 mV at a cathode current density of 10 mA·cm^(-2)and low Tafel slopes of 40 and 85 mV·dec^(-1)in 0.5 mol·L^(-1)H_(2)SO_4 and1.0 mol·L^(-1)KOH electrolytes,*** Co@CoN_(x)@NC-NG retains 97%of the initial overpotential after 100,000 s in both acidic and alkaline *** outstanding HER performance originates from the crystalline-amorphous Co@CoN_(x)that redistributes electrons around the heterointerfaces,facilitating the conversion process of H^(+)/H_(2)O to hydrogen and thereby promoting HER *** outermost NC layers serve as the armor of Co@CoN_(x),and graphene nanosheets act as carriers of egg-like Co@CoN_(x)@NC and conduction paths for electron shuttles,ensuring stable and continuous electrocatalytic hydrogen production.

关键词： Hydrogen evolution reaction Electrocatalysts Iron group metals Heterojunction Crystalline-amorphous structure

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Recent advances in high charge density triboelectric nanogenerators

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International Journal of Extreme Manufacturing 2024年第4期6卷 1-19页

作者： Xin Cui Jiaheng Nie yan zhang School of Physics University of Electronic Science and Technology of ChinaChengdu 611731People's Republic of China School of Cybersecurity Chengdu University of Information TechnologyChengdu 610225People's Republic of China Beijing Institute of Nanoenergy and Nanosystems Chinese Academy of SciencesBeijing 100083People's Republic of China School of Nanoscience and Technology University of Chinese Academy of SciencesBeijing 100049People's Republic of China

Triboelectric materials with high charge density are the building-block for the commercial application of triboelectric nanogenerators(TENGs).Unstable dynamic processes influence the change of the charge density on the surface and inside of triboelectric *** charge density of triboelectric materials depends on the surface and the internal charge transfer *** focus of this review is on recent advances in high charge density triboelectric materials and advances in the fabrication of *** summarize the existing strategies for achieving high charge density in triboelectric materials as well as their fundamental *** then review current optimization methods for regulating dynamic charge transfer processes to increase the output charge density:first,increasing charge injection and limiting charge dissipation to achieve a high average surface charge density,and second,regulating the internal charge transfer process and storing charge in triboelectric materials to increase the output charge ***,we present the challenges and prospects in developing high-performance triboelectric materials.

关键词： triboelectric nanogenerator charge density charge transfer charge store

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A novel graph oversampling framework for node classification in class-imbalanced graphs

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Science China(Information Sciences) 2024年第6期67卷 214-229页

作者： Riting XIA Chunxu zhang yan zhang Xueyan LIU Bo yanG Key Laboratory of Symbolic Computation and Knowledge Engineering of Ministry of Education Jilin University College of Artificial Intelligence Jilin University College of Computer Science and Technology Jilin University College of Communication Engineering Jilin University

Graph neural network(GNN) is a promising method to analyze graphs. Most existing GNNs adopt the class-balanced assumption, which cannot deal with class-imbalanced graphs well. The oversampling technique is effective in alleviating class-imbalanced problems. However, most graph oversampling methods generate synthetic minority nodes and their edges after applying GNNs. They ignore the problem that the representations of the original and synthetic minority nodes are dominated by majority nodes caused by aggregating neighbor information through GNN before oversampling. In this paper, we propose a novel graph oversampling framework, termed distribution alignment-based oversampling for node classification in classimbalanced graphs(named Graph-DAO). Our framework generates synthetic minority nodes before GNN to avoid the dominance of majority nodes caused by message passing in GNNs. Additionally, we introduce a distribution alignment method based on the sum-product network to learn more information about minority nodes. To our best knowledge, it is the first to use the sum-product network to solve the class-imbalanced problem in node classification. A large number of experiments on four real datasets show that our method achieves the optimal results on the node classification task for class-imbalanced graphs.

关键词： graph neural network class-imbalanced graphs sum-product network oversampling node classification

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An analytical model of hot rolling force for a thick plate by combining globally optimal approximation yield criterion and egg-circular velocity field

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Journal of Iron and Steel Research International 2024年第3期31卷 647-659页

作者： Shun-hu zhang Yi zhang Wen-hao Tian yan Li Shagang School of Iron and Steel Soochow UniversitySuzhou 215021JiangsuChina

For the sake of solving the problem that it is difficult to be integrated for the Mises specific plastic power due to its nonlinearity,a new linear criterion,named the globally optimal approximation criterion,is constructed by the polygonal approximation to the Mises *** new criterion is proved to be the linear function of the principal stress componentsσ1,σ2 andσ3 and the trajectory of it on theπ-plane is a non-equiangular but equilateral dodecagon intersecting the Mises *** theoretical results of the current criterion described by the Lode stress parameters are in excellent accordance with the experimental ***,according to the trend that the metallic flow velocity between rollers aggrandizes gradually from the inlet to the outlet during the hot rolling of a thick plate,a biomimetic velocity field is proposed in which the horizontal velocity component fits the egg-circular curve *** velocity field and its simulated results agree quite ***,using the determined linear criterion,energy analysis of the constructed velocity field is utilized to obtain the interior deformation power,while the vector decomposition approach is utilized to obtain the frictional power and shear *** this basis,the overall power is obtained and the analytical solutions are generated for the rolling torque,rolling force and the coefficient of the stress state under different egg curves by minimizing the neutral ***,the parameter optimization of the characteristic parameterρwhich affects the slope of the egg-circular curve is carried out and the best egg-circular curve which can minimize the energy consumption is *** best agreement between the theoretical and observed values of rolling force and rolling torque is under this curve,and the mean relative errors of the rolling torque and rolling force are no more than 2.93%,while the maximum error is no more than 8.35%.

关键词： Yield criterion Plastic deformation Rolling force Velocity field Analytical solution

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Staging liver fibrosis with various diffusion-weighted magnetic resonance imaging models

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World Journal of Gastroenterology 2024年第9期30卷 1164-1176页

作者： yan-Li Jiang Juan Li Peng-Fei zhang Feng-Xian Fan Jie Zou Pin yang Peng-Fei Wang shao-Yu Wang Jing zhang Department of Magnetic Resonance Imaging The Second Hospital&Clinical Medical SchoolLanzhou UniversityLanzhou 730030Gansu ProvinceChina Second Clinical School Lanzhou UniversityLanzhou 730030Gansu ProvinceChina Gansu Province Clinical Research Center for Functional and Molecular Imaging The Second Hospital&Clinical Medical SchoolLanzhou UniversityLanzhou 730030Gansu ProvinceChina Department of Hepatology The Second Hospital&Clinical Medical SchoolLanzhou UniversityLanzhou 730030Gansu ProvinceChina MR Scientific Marketing Siemens HealthineersXi’an 710065Shaanxi ProvinceChina

BACKGROUND Diffusion-weighted imaging(DWI)has been developed to stage liver ***,its diagnostic performance is inconsistent among ***,it is worth studying the diagnostic value of various diffusion models for liver fibrosis in one *** To evaluate the clinical potential of six diffusion-weighted models in liver fibrosis staging and compare their diagnostic *** This prospective study enrolled 59 patients suspected of liver disease and scheduled for liver biopsy and 17 healthy *** participants underwent multi-b value *** main DWI-derived parameters included Mono-apparent diffusion coefficient(ADC)from mono-exponential DWI,intravoxel incoherent motion model-derived true diffusion coefficient(IVIM-D),diffusion kurtosis imaging-derived apparent diffusivity(DKI-MD),stretched exponential model-derived distributed diffusion coefficient(SEM-DDC),fractional order calculus(FROC)model-derived diffusion coefficient(FROC-D)and FROC model-derived microstructural quantity(FROC-μ),and continuous-time random-walk(CTRW)model-derived anomalous diffusion coefficient(CTRW-D)and CTRW model-derived temporal diffusion heterogeneity index(CTRW-α).The correlations between DWI-derived parameters and fibrosis stages and the parameters’diagnostic efficacy in detecting significant fibrosis(SF)were assessed and *** CTRW-D(r=-0.356),CTRW-α(r=-0.297),DKI-MD(r=-0.297),FROC-D(r=-0.350),FROC-μ(r=-0.321),IVIM-D(r=-0.251),Mono-ADC(r=-0.362),and SEM-DDC(r=-0.263)were significantly correlated with fibrosis *** areas under the ROC curves(AUCs)of the combined index of the six models for distinguishing SF(0.697-0.747)were higher than each of the parameters alone(0.524-0.719).The DWI models’ability to detect SF was *** combined index of CTRW model parameters had the highest AUC(0.747).CONCLUSION The DWI models were similarly valuable in distinguishing SF in patients with liver *** combined index of CTRW paramet

关键词： Liver fibrosis Magnetic resonance imaging Diffusion-weighted magnetic resonance Liver biopsy Significant fibrosis

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Attribution of Biases of Interhemispheric Temperature Contrast in CMIP6 Models

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Advances in Atmospheric Sciences 2024年第2期41卷 325-340页

作者： Shiyan zhang Yongyun HU Jiankai zhang yan XIA Laboratory for Climate and Ocean-Atmosphere Studies Department of Atmospheric and Oceanic SciencesSchool of PhysicsPeking UniversityBeijing 100871China College of Atmospheric Sciences Lanzhou UniversityLanzhou 730000China School of Systems Science Beijing Normal UniversityBeijing 100875China

One of the basic characteristics of Earth's modern climate is that the Northern Hemisphere(NH) is climatologically warmer than the Southern Hemisphere(SH). Here, model performances of this basic state are examined using simulation results from 26 CMIP6 models. Results show that the CMIP6 models underestimate the contrast in interhemispheric surface temperatures on average(0.8 K for CMIP6 mean versus 1.4 K for reanalysis data mean), and that there is a large intermodel spread, ranging from -0.7 K to 2.3 K. A box model energy budget analysis shows that the contrast in interhemispheric shortwave absorption at the top of the atmosphere, the contrast in interhemispheric greenhouse trapping, and the crossequatorial northward ocean heat transport, are all underestimated in the multimodel mean. By examining the intermodel spread, we find intermodel biases can be tracked back to biases in midlatitude shortwave cloud forcing in AGCMs. Models with a weaker interhemispheric temperature contrast underestimate the shortwave cloud reflection in the SH but overestimate the shortwave cloud reflection in the NH, which are respectively due to underestimation of the cloud fraction over the SH extratropical ocean and overestimation of the cloud liquid water content over the NH extratropical *** that underestimate the interhemispheric temperature contrast exhibit larger double ITCZ biases, characterized by excessive precipitation in the SH tropics. Although this intermodel spread does not account for the multimodel ensemble mean biases, it highlights that improving cloud simulation in AGCMs is essential for simulating the climate realistically in coupled models.

关键词： interhemispheric temperature contrast energy balance shortwave cloud forcing ITCZ CMIP6 AGCM

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Weak Graph Map Homotopy and Its Applications

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Chinese Annals of Mathematics,Series B 2024年第2期45卷 235-252页

作者： Conglei zhang yanying WANG Zhiguo zhang yan ZHAO School of Mathematical Sciences Hebei Normal UniversityShijiazhuang 050024China Department of Basic Science Shanxi Agricultural UniversityJinzhang 030801ShanxiChina Center for Topology and Geometry based Technology School of Mathematical SciencesHebei Normal UniversityShijiazhuang 050024China School of Mathematical Sciences Hebei Normal UniversityTaiyuan 030031China School of Mathematics and Computer Science Shanxi Normal UniversityShijiazhuang 050024China School of Mathematics and Science Hebei GEO UniversityShijiazhuang 050031China

The authors introduce a notion of a weak graph map homotopy(they call it M-homotopy),discuss its properties and *** prove that the weak graph map homotopy equivalence between graphs coincides with the graph homotopy equivalence defined by Yau et al in *** difference between them is that the weak graph map homotopy transformation is defined in terms of maps,while the graph homotopy transformation is defined by means of combinatorial *** discuss its advantages over the graph homotopy *** its applications,they investigate the mapping class group of a graph and the 1-order M P-homotopy group of a pointed simple ***,they show that the 1-order M P-homotopy group of a pointed simple graph is invariant up to the weak graph map homotopy equivalence.

关键词： Weak graph map homotopy Trivial vertex Strong deformation retract Mapping class group MP-Homotopy group

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Policy Gradient Adaptive Dynamic Programming for Model-Free Multi-Objective Optimal Control

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IEEE/CAA Journal of Automatica Sinica 2024年第4期11卷 1060-1062页

作者： Hao zhang yan Li Zhuping Wang Yi Ding Huaicheng yan the Department of Control Science and Engineering Tongji UniversityShanghai 200092China the Key Laboratory of Advanced Control and Optimization for Chemical Processes of Ministry of Education School of Information Science and EngineeringEast China University of Science and TechnologyShanghai 200237China

Dear Editor,In this letter,the multi-objective optimal control problem of nonlinear discrete-time systems is investigated.A data-driven policy gradient algorithm is proposed in which the action-state value function is... 详细信息

关键词： policy gradient Optimal

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Effects of formal credit on pastoral household expense: Evidence from the Qinghai-Xizang Plateau of China

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Journal of Integrative Agriculture 2024年第5期23卷 1774-1785页

作者： yan zhang Yi Huang Fan zhang Zeng Tang State Key Laboratory of Herbage Improvement and Grassland Agro-ecosystems College of Pastoral Agriculture Science and TechnologyLanzhou UniversityLanzhou 730020China

Formal credit is critical in agricultural production,allowing more expenditure and productive input,thereby improving farmers'*** pastoral China,formal financial institutions are gradually ***,a limited understanding remains of how formal credit affects herders'household *** on a survey of 544 herders from the Qinghai-Xizang Plateau of China,this study adopted the propensity score matching approach to identify the effect of formal credit on herders'total household expenses,daily expenses,and productive *** results found that average age,grassland mortgage,and other variables significantly affected herders'participation in formal *** credit could significantly improve household expenses,especially productive expenses.A heterogeneity analysis showed that formal credit had a greater impact on the household total expense for those at higher levels of wealth;however,it significantly affected the productive expense of herders at lower wealth ***,the mediating effect indicated that formal credit could affect herders'household income,thus influencing their household ***,this study suggests that policies should improve herders'accessibility to formal credit.

关键词： formal credit herders expense Qinghai-Xizang Plateau

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