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Highly efficient photocatalytic conversion of CO_(2) into CH_(4) over Cu single atom promoted heterojunction:The effect of uplifted d-band center

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Chinese Chemical Letters 2024年第2期35卷 484-488页

作者： Hao Zhang qian liu Zhurui Shen School of Materials Science and Engineering Nankai UniversityTianjin 300350China

Photoreduction of CO_(2) to solar fuels has caused great interest,but suffers from low catalytic efficiency and poor ***,we designed a S-scheme heterojunction(Cu-TiO_(2)/WO_(3))with Cu single atom to significantly boost the photoreduction of CO_(2).Notably,the developed Cu-TiO_(2)/WO_(3) achieved the solardriven conversion of CO_(2) to CH_(4) with an evolution rate of 98.69μmol g^(−1) h^(−1),and the electron selectivity of CH_(4) reached 88.5%.The yield was much higher than those of pristine WO_(3),TiO_(2)/WO_(3) and Cu-TiO_(2) *** and theoretical analysis suggested that the S-scheme heterojunction accelerated charge migration and inhibited the recombination of electron-hole ***,the charge separation effect of the heterojunction meliorated the position of the *** uplifted d-band centers of Cu and Ti on Cu-TiO_(2)/WO_(3) not only improved the electron interaction between Cu single atoms and substrate-TiO_(2),accelerated the adsorption and activation of CO_(2) on the active sites of Cu single atom,but also optimized the Gibbs free energies of CH 4 formation pathway,leading to excellent selectivity toward CH_(4).This work provides new insights into the design of photocatalyst systems with high photocatalytic performance.

关键词： Cu single atom Heterojunction CO_(2)photoreduction d-band center DFT

Active MoS_(2)-based electrode for green ammonia synthesis

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Chinese Journal of Chemical Engineering 2024年第1期65卷 268-275页

作者： xin liu Lei Yang Tao Wei Shanping liu Beibei Xiao School of Energy and Power Engineering Jiangsu University of Science and TechnologyZhenjiang 212003China Institute Charles Gerhardt Montpellier UMR-5253Universite de MontpellierCNRSENSCMPlace E.Bataillon34095 Montpellier Cedex 05France

Nitrogen electro-reduction under mild conditions is one promising alternative approach of the energyconsuming Haber-Bosch process for the artificial ammonia *** critical aspect to unlocking this technology is to discover the catalysts with high selectivity and *** this work,the N_(2)-to-NH_(3)conversion on the functional MoS_(2)is fully investigated by density functional theory calculations since the layered MoS_(2)provides the ideal platform for the elaborating copies of the nitrogenase found in nature,wherein the functionalization is achieved via basal-adsorption,basal-substitution or edge-substitution of transition metal *** results reveal that the edge-functionalization is a feasible strategy for the activity promotion;however,the basal-adsorption and basal-substitution separately suffer from the electrochemical instability and the NRR ***,MoS_(2)functionalized via edge W-substitution exhibits an exceptional *** energetically favored reaction pathway is through the distal pathway and a limiting potential is less than 0.20 ***,this work escalates the rational design of the high-effective catalysts for nitrogen fixation and provides the explanation why the predicated catalyst have a good performance,paving the guidance for the experiments.

关键词： Nitrogen reduction reaction Density functional theory calculations Molybdenum disulfide Electrochemistry Catalyst Thermodynamics

Controllable nucleation and deformation of skyrmions on surface of magnetic nanotubular monolayer

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Rare Metals 2024年第7期43卷 3250-3259页

作者： xin-xin Zhang Chen-Yu Zhang Yi-xin xing Chao Man Jiao liu Yong Hu Department of Physics College of SciencesNortheastern UniversityShenyang 110819China School of Materials and Mineral Resources Engineering Universiti Sains MalaysiaEngineering Campus14300 Nibong TebalPenangMalaysia State Key Laboratory of Rolling and Automation Northeastern UniversityShenyang110819China

Magnetic skyrmions emerge when the energy of ferromagnetic exchange interaction promoting parallel alignment of spins enters in competition with energies favoring non-collinear alignment of spins such as Dzy aloshinskii-Moriya interaction(DMI),long-rang dipole-dipole interaction(DDI),or higher-order exchange *** perform an unbiased Monte Carlo simulation to study the DMI-based skyrmion nucleation and stabilization on the surface of magnetic nanotubular monolayer controlled by tuning constants of DDI(g) and next-nearest-neighbor antiferromagnetic exchange interaction(j') with appropriate *** g and j',the loosely distributed skyrmions initially nucleate on the surface of nanotube approaching to the magnetic field(h) direction with increasing h in the intermediate ***,the skyrmion size,shape,density,distribution and crystal structure,as well as its driven field range,are tailored by g and j'.This work demonstrates the skyrmion nucleation mechanisms in three-dimensional magnetic nanostructures with curvature effect and multiple interactions,serving as a benchmark for a guide to experimentalists for preparation of samples in magnetic skyrmion states.

关键词： Magnetic nanotube Magnetic skyrmion Dzyaloshinskii-Moriya interaction Dipole-dipole interaction Monte Carlo simulation

Hierarchical vectorization for facial images

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Computational Visual Media 2024年第1期10卷 97-118页

作者： qian Fu Linlin liu Fei Hou Ying He School of Computer Science and Engineering Nanyang Technological University639798SingaporeSingapore Data61 Commonwealth Scientific and Industrial Research OrganisationSydney2015Australia Interdisciplinary Graduate School Nanyang Technological University and Alibaba Group639798SingaporeSingapore State Key Laboratory of Computer Science Institute of SoftwareChinese Academy of SciencesBeijing100190China University of Chinese Academy of Sciences Beijing100049China

The explosive growth of social media means portrait editing and retouching are in high *** portraits are commonly captured and stored as raster images,editing raster images is non-trivial and requires the user to be highly *** at developing intuitive and easy-to-use portrait editing tools,we propose a novel vectorization method that can automatically convert raster images into a 3-tier hierarchical *** base layer consists of a set of sparse diffusion curves(DCs)which characterize salient geometric features and low-frequency colors,providing a means for semantic color transfer and facial expression *** middle level encodes specular highlights and shadows as large,editable Poisson regions(PRs)and allows the user to directly adjust illumination by tuning the strength and changing the shapes of *** top level contains two types of pixel-sized PRs for high-frequency residuals and fine details such as pimples and *** train a deep generative model that can produce high-frequency residuals *** to the inherent meaning in vector primitives,editing portraits becomes easy and *** particular,our method supports color transfer,facial expression editing,highlight and shadow editing,and automatic *** quantitatively evaluate the results,we extend the commonly used FLIP metric(which measures color and feature differences between two images)to consider *** new metric,illumination-sensitive FLIP,can effectively capture salient changes in color transfer results,and is more consistent with human perception than FLIP and other quality measures for portrait *** evaluate our method on the FFHQR dataset and show it to be effective for common portrait editing tasks,such as retouching,light editing,color transfer,and expression editing.

关键词： face editing vectorization Poisson editing color transfer illumination editing expression editing

Combined effect of WS_(2) and Ti_(3)C_(2)T_(x) MXene favors oil-based ultra-low friction on rough steel-steel interface at elevated temperatures

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Science China(Technological Sciences) 2024年第7期67卷 1991-2002页

作者： liu YangQin CHEN Lei WANG Yang qian LinMao Tribology Research Institute State Key Laboratory of Rail Transit Vehicle SystemSchool of Mechanical EngineeringSouthwest Jiaotong UniversityChengdu 610031China Key Laboratory of Advanced Technologies of Materials(Ministry of Education) Research Institute of Frontier ScienceSouthwest Jiaotong UniversityChengdu 610031China

The lubrication performance of liquids is severely restricted and is degraded in high-temperature environments. Stable and reliable lubrication in high temperature environments has been a long-standing goal in various industrial fields. In this study,WS_(2)and Ti_(3)C_(2)T_(x)MXene nanoflakes were used as oil-based lubricant additives to generate ultra-low friction and even superlubricity(friction coefficient of ~0.007) at elevated temperatures(400℃), which has hitherto not been achieved by both individual pristine materials, WS_(2)and Ti_(3)C_(2)T_(x)MXene. Viscosity and thermogravimetric characterization revealed improvements in the high-temperature rheological properties and thermal stability of the lubricating base oil, indicating improved loadbearing and continuous lubrication capabilities at elevated temperatures. X-ray photoelectron spectroscopy, transmission electron microscopy, and atomic force microscopy demonstrated that the formation of an iron/titanium/tungsten-rich oxide lubricious thin film at the sliding interface reduced the interfacial shear stress, which was responsible for the observed friction and wear reductions at high contact pressures(> 1.1 GPa). Although the titanium/tungsten oxide film was gradually removed after prolonged sliding, a sufficiently thick iron oxide film maintained a low friction coefficient for at least 2 h. The improved surface quality facilitates the achievement of ultra-low friction and reduced wear. The proposed lubrication methodology has a broad utilization potential as a wear-reduction strategy across various industrial fields at elevated temperatures.

关键词： ultra-low friction high-temperature wear reduction lubricating additive tungsten disulfide MXene

Synchronous deprotonation–protonation for mechanically robust chitin/aramid nanofibers conductive aerogel with excellent pressure sensing, thermal management, and electromagnetic interference shielding

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Nano Research 2024年第3期17卷 2038-2049页

作者： xinxin Zhang Kunpeng qian Jianhui Fang Sineenat Thaiboonrod Miao Miao xin Feng Department of Chemistry College of SciencesShanghai UniversityShanghai 200444China Research Center of Nano Science and Technology College of SciencesShanghai UniversityShanghai 200444China School of Materials Sciences and Engineering Shanghai UniversityShanghai 200444China National Nanotechnology Center(NANOTEC) National Science and Technology Development Agency(NSTDA)Thailand Science ParkPathum Thani 12120Thailand

Aerogels with regularly porous structure and uniformly distributed conductive networks have received extensive attention in wearable electronic sensors,electromagnetic shielding,and so ***,the poor mechanical properties of the emerging nanofibers-based aerogels are limited in practical *** this work,we developed a synchronous deprotonation–protonation method in the KOH/dimethyl sulfoxide(DMSO)system at room temperature for achieving chitin cross-linked aramid nanofibers(CANFs)rather than chitin nanofibers(ChNFs)and aramid nanofibers(ANFs)separately by using chitin and aramid pulp as raw *** freeze-drying process,the cross-linked chitin/aramid nanofibers(CA)aerogel exhibited the synergetic properties of ChNF and ANF by the dual-nanofiber compensation *** mechanical stress of CA aerogel was 170 kPa at 80%compressive strain,increased by 750%compared with pure ChNF ***,the compressibility of CA aerogel was somewhat improved compared to ANF *** enhancement verified that the crosslinking reaction between ANF and ChNF during the synchronous deprotonation process was ***,the conductive aerogels with uniform porous structure(CA-M)were successfully obtained by vacuum impregnating CA aerogels in Ti_(3)C_(2)T_(x) MXene solution,displaying low thermal conductivity(0.01 W/(m·K)),high electromagnetic interference(EMI)shielding effectiveness(SE)(75 dB),flame retardant,and heat ***,the as-obtained CA-M aerogels were also applied as a pressure sensor with excellent compression cycle stability and superior human motion monitoring *** a result,the dual-nanofiber based conductive aerogels have great potentials in flexible/wearable electronics,EMI shielding,flame retardant,and heat insulation.

关键词： synchronous deprotonation–protonation electromagnetic interference(EMI)shielding flame retardant heat insulation pressure sensing

Hybrid model for BOF oxygen blowing time prediction based on oxygen balance mechanism and deep neural network

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International Journal of Minerals,Metallurgy and Materials 2024年第1期31卷 106-117页

作者： xin Shao Qing liu Zicheng xin Jiangshan Zhang Tao Zhou Shaoshuai Li State Key Laboratory of Advanced Metallurgy University of Science and Technology BeijingBeijing 100083China Engineering Research Center of MES Technology for Iron&Steel Production Ministry of EducationBeijing 100083China Laiwu Iron and Steel Group Yinshan Section Steel Co. Ltd.Jinan 271104China

The amount of oxygen blown into the converter is one of the key parameters for the control of the converter blowing process,which directly affects the tap-to-tap time of converter. In this study, a hybrid model based on oxygen balance mechanism (OBM) and deep neural network (DNN) was established for predicting oxygen blowing time in converter. A three-step method was utilized in the hybrid model. First, the oxygen consumption volume was predicted by the OBM model and DNN model, respectively. Second, a more accurate oxygen consumption volume was obtained by integrating the OBM model and DNN model. Finally, the converter oxygen blowing time was calculated according to the oxygen consumption volume and the oxygen supply intensity of each heat. The proposed hybrid model was verified using the actual data collected from an integrated steel plant in China, and compared with multiple linear regression model, OBM model, and neural network model including extreme learning machine, back propagation neural network, and DNN. The test results indicate that the hybrid model with a network structure of 3 hidden layer layers, 32-16-8 neurons per hidden layer, and 0.1 learning rate has the best prediction accuracy and stronger generalization ability compared with other models. The predicted hit ratio of oxygen consumption volume within the error±300 m^(3)is 96.67%;determination coefficient (R^(2)) and root mean square error (RMSE) are0.6984 and 150.03 m^(3), respectively. The oxygen blow time prediction hit ratio within the error±0.6 min is 89.50%;R2and RMSE are0.9486 and 0.3592 min, respectively. As a result, the proposed model can effectively predict the oxygen consumption volume and oxygen blowing time in the converter.

关键词： basic oxygen furnace oxygen consumption oxygen blowing time oxygen balance mechanism deep neural network hybrid model

Construction of Optimal Mixed-Level Uniform Designs

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Journal of Systems Science & Complexity 2024年第2期37卷 841-862页

作者： CHATTERJEE Kashinath liu Min-qian QIN Hong YANG liuqing Department of Population Health Sciences Division of Biostatistics and Data ScienceAugusta UniversityGA 30912USA NITFID LPMC&KLMDASRSchool of Statistics and Data ScienceNankai UniversityTianjin 300071China School of Statistics and Mathematics Zhongnan University of Economics and LawWuhan 430073China

The theory of uniform design has received increasing interest because of its wide application in the field of computer *** generalized discrete discrepancy is proposed to evaluate the uniformity of the mixed-level factorial *** this paper,the authors give a lower bound of the generalized discrete discrepancy and provide some construction methods of optimal mixed-level uniform designs which can achieve this lower *** methods are all deterministic construction methods which can avoid the complexity of stochastic *** saturated mixed-level uniform designs and supersaturated mixed-level uniform designs can be obtained with these ***,the resulting designs are also χ^(2)-optimal and minimum moment aberration designs.

关键词： Generalized discrete discrepancy Hadamard matrix mixed-level design orthogonal array supersaturated design

Impacts of Water-Sediment Regulation Scheme on Chromophoric Dissolved Organic Matter in the Lower Yellow River

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Journal of Ocean University of China 2024年第2期23卷 455-466页

作者： liu Xiao JIANG Xueyan liu qian SUI Juanjuan ZOU Li Key Laboratory of Marine Chemistry Theory and Technology of Ministry of Education Ocean University of ChinaQingdao 266100China College of Chemistry and Chemical Engineering Ocean University of ChinaQingdao 266100China School of Earth Sciences University of BristolBristolBS81RJUK North China Sea Environmental Monitoring Center State Oceanic AdministrationQingdao 266033China Key Laboratory of Ecological Prewarning Protection and Restoration of Bohai SeaMinistry of Natural ResourcesQingdao 266033China Key Laboratory of Marine Environment and Ecology of Ministry of Education Ocean University of ChinaQingdao 266100China College of Environmental Science and Engineering Ocean University of ChinaQingdao 266100China

As a river with more than 3000 reservoirs in its watershed,the Yellow River has been affected by dams not only on the sediment load,but also on the water ***-sediment regulation scheme(WSRS),which has been carried out annually in the Yellow River since 2002,is a typical human activity affecting river water *** dissolved organic matter(CDOM)in river is susceptible to changes in ecological and environmental conditions as well as human ***,we report variations in dissolved organic carbon concentrations,compositions and sources of CDOM in time series samples in the lower Yellow River during *** addition,a parallel factor fluorescence analysis(PARAFAC)method is applied to identify different fluorescent components in water samples during WRSR,showing four major components including tryptophan-like component(C1),microbial humic-like component(C2),terrestrial humic-like component(C3)and tyrosine-like component(C4).In general,C1 increased after water regulation,while C2 and C3 increased after sediment regulation,indicating that the water and sediment released by the dam have different effects on CDOM *** the impacts of the dam,source of CDOM in the lower Yellow River is mainly autochthonous related to microbial activities,and is regulated by the terrestrial input during WSRS *** resuspension inhibits microbial activities and reduces the production of autochthonous ***,human activities especially WSRS,as exemplified here,significantly alter the quality and quantity of CDOM in the lower Yellow River,affecting CDOM dynamics and biogeochemical processes in the estuarine environment.

关键词： chromophoric dissolved organic matter(CDOM) water-sediment regulation scheme(WSRS) Yellow River optical properties