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Graph neural network-driven prediction of high-performance CO_(2)reduction catalysts based on Cu-based high-entropy alloys

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Chinese Journal of Catalysis 2025年第4期71卷 197-207页

作者： Zihao Jiao Chengyi Zhang Ya Liu Liejin Guo Ziyun Wang International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power EngineeringXi’an Jiaotong UniversityShaanxi 710049China School of Chemical Sciences University of AucklandAuckland 1010New Zealand

High-entropy alloy(HEA)offer tunable composition and surface structures,enabling the creation of novel active sites that enhance catalytic performance in renewable energy ***,the inherent surface complexity and tendency for elemental segregation,which results in discrepancies between bulk and surface compositions,pose challenges for direct investigation via density functional *** address this,Monte Carlo simulations combined with molecular dynamics were employed to model surface segregation across a broad range of elements,including Cu,Ag,Au,Pt,Pd,and *** analysis revealed a trend in surface segregation propensity following the order Ag>Au>Al>Cu>Pd>*** capture the correlation between surface site characteristics and the free energy of multi-dentate CO_(2)reduction intermediates,a graph neural network was designed,where adsorbates were transformed into pseudo-atoms at their centers of *** model achieved mean absolute errors of 0.08–0.15 eV for the free energies of C_(2)intermediates,enabling precise site activity *** indicated that increasing the concentration of Cu,Ag,and Al significantly boosts activity for CO and C_(2)formation,whereas Au,Pd,and Pt exhibit negative *** screening stable composition space,promising HEA bulk compositions for CO,HCOOH,and C_(2)products were predicted,offering superior catalytic activity compared to pure Cu catalysts.

关键词： Density functional theory Machine learning CO_(2)reduction High entropy alloys Graph neural network

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Experimental Study on Condensation Heat Transfer Characteristics inside an Inclined Wave-Finned Flat Tube of Direct Air-Cooling System

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Journal of Thermal Science 2021年第2期30卷 432-440页

作者： WANG Haitao TAO Tao MEI Xuesong WANG Haijun GU Hongfang State Key Laboratory for Manufacturing Systems Engineering Xi'an Jiaotong UniversityXi'an 710049China Shaanxi Key Laboratory of Intelligent Robots School of Mechanical EngineeringXi'an Jiaotong UniversityXi'an 710049China State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong UniversityXi'an 710049China

In this paper,the condensation heat transfer characteristics of parallel flow and counter flow inside an inclined wave-finned flat tube is investigated *** condensation heat transfer coefficients are analyzed based on the experimental *** of experiments show that condensation heat transfer coefficient decreases as the temperature difference Δt=ts-tw increases and mass flow rate *** parallel flow has a similar development with the counter flow,and the condensation heat transfer coefficient of counter flow is less than that of parallel flow under the same air cooling *** addition,condensation heat transfer coefficient correlations are also obtained under experimental *** calculations agree well with the measured data and the agreement is seen to be within ±4% for the parallel flow and ±5% for the counter flow.

关键词： condensation heat transfer wave-finned fiat tube modified model parallel flow counter flow

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Flocculation of suspended cohesive particles in Rayleigh-Bénard turbulence

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Physical Review Fluids 2025年第2期10卷 024305-024305页

作者： Han Huang Shuaiqi Zhao Rui Zhang Binbin Pei Kunpeng Zhao Bofeng Bai State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an 710049 China Key Laboratory of Mechanics on Disaster and Environment in Western China The Ministry of Education of China Lanzhou University Lanzhou 730000 China

We employ a four-way coupled numerical approach to investigate the dynamics of suspended cohesive particles in Rayleigh-Bénard turbulence. The Stokes drag, cohesive, and direct contact forces between primary particles are captured in detail, yielding the phenomena of flocs' aggregation, breakage, and deformation. The momentum and thermal exchange between primary particles and the fluid are considered based on the Source-in-Cell method. We found that the initial increase of the average floc size indicates a temporary flocculation phase, which is followed by an equilibrium phase where the average floc size becomes stable, reflecting the balance between aggregation and breakage. Different from the traditional perspective, which attributed the local accumulation of particles to their gravity, we found that the suspended particles still tend to accumulate in the bottom hot boundary layer region. This accumulation is primarily driven by the temperature-induced variation in aggregation strength and the nonuniform spatial distribution of floc inertia. Additionally, the stronger cohesion yields a reduction in momentum intensity of the thermal plumes, primarily due to the more pronounced weakening of fluid momentum by the larger flocs.

关键词： Momentum

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Analysis of Different Control Strategies Considering Individual Regulation of Heat User 3

Analysis of Different Control Strategies Considering Individ...

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3rd International Conference on Electrical engineering and Mechatronics Technology, ICEEMT 2023

作者： Xun, Zhiwei Wang, Huijie Wang, Liyuan Yang, Long Gao, Yunfang Liu, Ming Guoneng Jinjie Energy Co. Ltd Yulin China Xi'an Jiaotong University Xi'an China Xi'an Jiaotong University State Key Laboratory of Multiphase Flow in Power Engineering Xi'an China

ISBN: (纸本)9798350303698

In the process of outdoor temperature change, it is beneficial to improve the comfort of thermal users to formulate adjustment and control strategies according to the actual needs of each user. In this paper, different adjustment modes are established according to the thermal comfort of users, and the control strategies of rising and cooling within 0, 30 and 60 minutes are proposed, and the indoor temperature control effect and heating energy consumption of each adjustment mode under different control strategies are analyzed. The results show that: in different modes, when the rise and cooling time increase, compared with the design room temperature, the indoor temperature difference under the control mode is smaller, but the time needed to reach stability is longer. At the same time, the total heat load is unchanged, but the total pump work decreases. © 2023 IEEE.

关键词： Energy utilization

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Advances in thermal-related analysis techniques for solid-state lithium batteries

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InfoMat 2023年第4期5卷 77-116页

作者： Jianan Wang Kai Yang Shiyi Sun Qianyue Ma Gong Yi Xin Chen Ze Wang Wei Yan Xinhua Liu Qiong Cai Yunlong Zhao Department of Environmental Science and Engineering State Key Laboratory of Multiphase Flow in Power EngineeringSchool of Energy and Power EngineeringXi'an Jiaotong UniversityXi'anthe People's Republic of China Department of Chemical&Process Engineering Faculty of Engineering and Physical SciencesUniversity of SurreyGuildfordUK Advanced Technology Institute University of SurreyGuildfordUK School of Transportation Science and Engineering Beihang UniversityBeijingthe People's Republic of China

Solid-state lithium batteries(SSLBs)have been broadly accepted as a promising candidate for the next generation lithium-ion batteries(LIBs)with high energy density,long duration,and high *** intrinsic non-flammable nature and electrochemical/thermal/mechanical stability of solid electrolytes are expected to fundamentally solve the safety problems of conventional ***,thermal degradation and thermal runaway could also happen in *** example,the large interfacial resistance between solid electrolytes and electrodes could aggravate the joule heat generation;the anisotropic thermal diffusion could trigger the uneven temperature distribution and formation of hotspots further leading to lithium dendrite *** research efforts have been devoted to exploring solid electrolytes with outstanding performance and harmonizing interfacial incompatibility in the past *** have been fewer comprehensive reports investigating the thermal reaction process,thermal degradation,and thermal runaway of *** review seeks to highlight advanced thermal-related analysis techniques for SSLBs,by focusing particularly on multiscale and multidimensional thermal-related characterization,thermal monitoring techniques such as sensors,thermal experimental techniques imitating the abuse operating condition,and thermalrelated advanced *** perspectives are proposed to bridge fundamental studies to technological relevance for better understanding and performance optimization of SSLBs.

关键词： characterization monitoring simulation solid-state batteries thermal technique

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Numerical and experimental research of the characteristics of concentration solar cells

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Frontiers in Energy 2021年第2期15卷 279-291页

作者： Zilong WANG Hua ZHANG Binlin DOU Weidong WU Guanhua ZHANG Shanghai Key Laboratory of Multiphase Flow and Heat Transfer in Power Engineering School of Energy and Power EngineeringUniversity of Shanghai for Science and TechnologyShanghai 200093China

The development of automatic tracking solar concentrator photovoltaic systems is currently attracting growing *** concentration photovoltaic systems(HCPVs)combining triple-junction InGaP/lnGaAs/Ge solar cells with a concentrator provide high conversion *** mathematical model for triple-junction solar cells,having a higher efficiency and superior temperature characteristics,was established based on the one-diode equivalent circuit cell model.A paraboloidal concentrator with a secondary optic system and a concentration ratio in the range of 100X–150X along with a sun tracking system was developed in this *** GaInP/GalnAs/Ge triple-junction solar cell,produced by AZUR SPACE Solar Power,was also used in this *** solar cells produced by Shanghai Solar Youth Energy(SY)and Shenzhen Yinshengsheng Technology ***.(YXS)were used as comparison samples in a further comparative study at different concentration ratios(200X–1000X).A detailed analysis on the factors that influence the electrical output characteristics of the InGaP/lnGaAs/Ge solar cell was conducted with a dish-style concentrating photovoltaic *** results show that the short-circuit current(Isc)and the open-circuit voltage(Voc)of multi-junction solar cells increases with the increasing concentration ratio,while the cell efficiency(ηc)of the solar cells increases first and then decreases with increasing concentration *** increasing solar cell temperature,Isc increases,while Voc andηc decrease.A comparison of the experimental and simulation results indicate that the maximum root mean square error is less than 10%,which provides a certain theoretical basis for the study of the characteristics of triple-junction solar cell that can be applied in the analysis and discussion regarding the influence of the relevant parameters on the performance of high concentration photovoltaic systems.

关键词： concentration three-junction solar cell mathematical model electrical properties solar energy

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Chalcogen heteroatoms doped nickel-nitrogen-carbon single-atom catalysts with asymmetric coordination for efficient electrochemical CO_(2) reduction

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Chinese Journal of Catalysis 2024年第9期64卷 54-65页

作者： Jialin Wang Kaini Zhang Ta Thi Thuy Ng Yiqing Wang Yuchuan Shi Daixing Wei Chung-Li Dong Shaohua Shen International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power EngineeringXi'an Jiaotong UniversityXi'an 710049ShaanxiChina Department of Physics Tamkang UniversityNew Taipei City 25137TaiwanChina

The electronic configuration of central metal atoms in single-atom catalysts(SACs)is pivotal in electrochemical CO_(2) reduction reaction(eCO_(2)RR).Herein,chalcogen heteroatoms(e.g.,S,Se,and Te)were incorporated into the symmetric nickel-nitrogen-carbon(Ni-N_(4)-C)configuration to obtain Ni-X-N_(3)-C(X:S,Se,and Te)SACs with asymmetric coordination presented for central Ni *** these obtained Ni-X-N_(3)-C(X:S,Se,and Te)SACs,Ni-Se-N_(3)-C exhibited superior eCO_(2)RR activity,with CO selectivity reaching~98% at-0.70 V versus reversible hydrogen electrode(RHE).The Zn-CO_(2) battery integrated with Ni-Se-N_(3)-C as cathode and Zn foil as anode achieved a peak power density of 1.82 mW cm^(-2) and maintained remarkable rechargeable stability over 20 ***-situ spectral investigations and theoretical calculations demonstrated that the chalcogen heteroatoms doped into the Ni-N_(4)-C configuration would break coordination symmetry and trigger charge redistribution,and then regulate the intermediate behaviors and thermodynamic reaction pathways for eCO_(2)***,for Ni-Se-N_(3)-C,the introduced Se atoms could significantly raise the d-band center of central Ni atoms and thus remarkably lower the energy barrier for the rate-determining step of ^(*)COOH formation,contributing to the promising eCO_(2)RR performance for high selectivity CO production by competing with hydrogen evolution reaction.

关键词： Electrochemical CO_(2) reduction reaction Chalcogen heteroatoms Single-atom catalysts Asymmetric coordination CO production

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Urchin-like Nb_(2)O_(5)hollow microspheres enabling efficient and selective photocatalytic C–C bond cleavage in lignin models under ambient conditions

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Chinese Chemical Letters 2022年第9期33卷 4357-4362页

作者： Huan Chen Donghui Hong Kun Wan Junjie Wang Bo Niu Yayun Zhang Donghui Long State Key Laboratory of Chemical Engineering East China University of Science and TechnologyShanghai 200237China Shanghai Key Laboratory of Multiphase Materials Chemical Engineering East China University of Science and TechnologyShanghai 200237China

Selective cleavage of robust C−C bonds to harvest value-added aromatic oxygenates is an intriguing but challenging task in lignin *** is a promising technology with the advantages of mild reaction conditions and strong ***,we show a novel urchin-like Nb_(2)O_(5)hollow microsphere(U-Nb_(2)O_(5)HM),prepared by one-pot hydrothermal method,are highly active and selective for C_(α)−C_(β)bond cleavage of ligninβ-O-4 model compounds under mild conditions,achieving 94%substrate conversion and 96%C−C bond cleavage *** experimental studies and density functional theory(DFT)calculations revealed that the superior performance of U-Nb_(2)O_(5)HMs arises from more exposed active sites,more efficient free charge separation and the active(001)facet,which facilitates the activation of Cβ−H bond of lignin models and generate key Cβradical intermediates by photogenerated holes,further inducing the C_(α)−C_(β)bond cleavage to produce aromatic *** work could provide some suggestions for the fabrication of hierarchical photocatalysts in the lignin depolymerization system.

关键词： Niobium oxide Urchin-like hierarchical structure Photocatalysis β-O-4 Lignin model C_(β)radical

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Multiblock poly(ether-b-amide)copolymers comprised of PA1212 and PPO-PEO-PPO with specific moisture-responsive and antistatic properties

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Chinese Journal of Chemical engineering 2023年第1期53卷 421-430页

作者： Jie Jiang Wei Cheng Qiuyu Tang Xun Pan Jinjin Li Ling Zhao Zhenhao Xi Weikang Yuan State Key Laboratory of Chemical Engineering School of Chemical EngineeringEast ChinaUniversity of Science and TechnologyShanghai 200237China Shanghai Key Laboratory of Multiphase Materials Chemical Engineering East China University of Science and TechnologyShanghai 200237China Flinders Institute for Nanoscale Science and Technology Flinders UniversitySA 5042Australia College of Chemistry and Chemical Engineering Xinjiang UniversityUrumqi 830046China

Functional multiblock poly(ether-b-amide)(PEBA)copolymers,comprised of PA1212(polyamide 1212)as hard segments and Jeffamine ED-2003 as soft segments,were successfully prepared via two-step melt polycondensation without any amidation ***,using diamino-terminated poly(propylene oxide)-poly(ethylene oxide)-poly(propylene oxide)(PPO-PEO-PPO),Jeffamine ED-2003,enhances the compatibility between polyamide oligomer and polyether,which is better than the traditional route using hydroxyl-terminated *** chemical structure of multiblock PEBAs,as well as the microphase separated structure with crystalline phase of polyamide and polyether,were confirmed by heteronuclear multiple-bond correlation spectrum,heteronuclear multiple quantum correlation spectrum,Fourier transform infrared spectroscopy(FT-IR),differential scanning calorimetry and dynamic mechanical *** hydrophilic PEBA copolymers showed water adsorption ranging from 87.3%to 17.1%depending on the polyether content,and specially showed moisture responsive behavior within seconds when exposed to *** corresponding mechanism was studied using time-resolved attenuated total reflectance FT-IR spectroscopy in the molecular level and the water diffusion coefficient was estimated to be 1.07×10^(–8)cm^(2)∙s^(-1).Two-dimensional correlation FT-IR spectra analysis was performed to confirm that the interaction between water and polyether phase was in preference to that between water and polyamide matrix,and water molecule only forms hydrogen bond with the polyether *** to the incorporation of PEO segments,the PEBAs have the surface resistivity varying from 5.6×10^(9)to 6.5×10^(10)Ω,which makes PEBA potential candidate as permanent antistatic agent.

关键词： Poly(ether-b-amide)s Moisture-responsive Antistatic In situ FT-IR 2D FT-IR analysis

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Numerical Simulation Study on Wet Gas flowmetering Overreading Characteristics of Venturi Tube under Low Pressure Conditions 3

Numerical Simulation Study on Wet Gas Flowmetering Overreadi...

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3rd International Conference on Testing Technology and Automation engineering, TTAE 2023

作者： Xing, Zhaokai Wu, Fang Hu, Rongyuan Xu, Guobin Xie, Hongjun Fan, Shaohua Wang, Shanshan Yang, Jinfeng Meng, Lin Liu, Qihang State Nuclear Electric Power Planning Design & Research Institute Co Ltd Beijing100095 China Shandong Nuclear Power Company Ltd Yantai265116 China Xi'an Jiaotong University State Key Laboratory of Multiphase Flow in Power Engineering Xi'an710049 China

ISBN: (纸本)9781510674769

A numerical simulation study of Venturi overreading characteristics is carried out with Mixture model and Realizable k-e model, and a prediction model of Venturi overreading under low pressure conditions is proposed. Compared with the existing experimental data, it demonstrates that the numerical simulation results have high accuracy, the results indicate that the quality is the main factor affecting the Venturi overreading Meanwhile, the model in this paper is compared with with ten classical overreading prediction models such as homogeneous model. It shows that the average prediction deviation of the model in this paper is 3.2%, ranking second, and the maximum prediction deviation is 7.3%. This study can provide reference for the study of Venturi wet gas flowmetering overreading model, and also provide a theoretical basis and options for flowmetering technology. © 2024 SPIE.

关键词： Forecasting

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