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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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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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engineering of Fe d-band center in Fe_(3)O_(4)/CeO_(2)hetero-nanoparticles via orbital coupling for high-efficiency oxygen reduction electrocatalysis

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Nano Research 2025年第1期18卷 129-139页

作者： Jiayi Liu Jingwen Yin Yingzi Lin Mingxin Pang Huan Pang Songtao Zhang Lin Xu Jun Yang Yawen Tang Jiangsu Key Laboratory of New Power Batteries Jiangsu Collaborative Innovation Center of Biomedical Functional MaterialsSchool of Chemistry and Materials ScienceNanjing Normal UniversityNanjing 210023Chin a 2 State Key Laboratory of Multiphase Complex Systems Center of MesoscienceInstitute of Process EngineeringChinese Academy of SciencesBeijing 100190China School of Chemistry and Chemical Engineering Yangzhou UniversityYangzhou 225009China Testing Center Yangzhou UniversityYangzhou 225009China

The deliberate engineering of the d-band center of metal site represents an effective strategy to boost the intrinsic electrocatalytic performance toward the oxygen reduction reaction(ORR).Herein,following a heterointerfaceinduced orbital coupling rationale,we report a judicious design of an efficient ORR electrocatalyst consisting of Fe_(3)O_(4)/CeO_(2)hetero-nanoparticles in-situ encased into N-doped carbon nanofibers(abbreviated as Fe_(3)O_(4)/CeO_(2)@N-CNFs hereafter).The theoretic calculations uncover that the Fe_(3)O_(4)/CeO_(2)heterointerface-triggered orbital coupling can cause the down shift of the d-band center positions of Fe sites,which leads to the weakened chemisorption of oxygenated groups and lowered energy barrier for the potential-determining step,ultimately dramatically boosting the ORR intrinsic *** a consequence,the well-designed Fe_(3)O_(4)/CeO_(2)@N-CNFs display admirable ORR activity with a half-wave potential of 0.84 V and outstanding structural/electrochemical stability in an alkaline electrolyte,surpassing the commercial Pt/C benchmark and a majority of recently reported Fe_(3)O_(4)-based *** encouragingly,the Fe_(3)O_(4)/CeO_(2)@N-CNFsincorporated Zn-air battery outperforms the Pt/C-assembled counterpart with higher power density,larger energy density,and excellent cycling stability,serving as a competent candidate for ORR-involved renewable energy *** study offers an innovative approach for the rational manipulation of the d-band center and interfacial electron behavior of active sites toward the optimization of electrocatalytic performance.

关键词： hetero-nanoparticles electrospinning interfacial engineering orbital coupling oxygen reduction reaction

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Surface display of CadR protein on Rhodopseudomonas palustris CGA009 for enhanced heavy metal bioremediation

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Journal of Hazardous Materials 2025年 494卷 138592页

作者： Wang, Minmin Gao, Zixuan Jiang, Qiushi Mu, Xuefang Jiang, Youmin Li, Yanjing Zhang, Sihu Cao, Wen Guo, Liejin State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xianning West Road Xi'an710049 China

Heavy metal pollution poses significant ecological and public health risks, and surface display engineering shows promise for bioremediation in this area. Although anoxygenic photosynthetic purple nonsulfur bacteria (PNSB) have been effectively applied to degrade pollutants due to their metabolic versatility, the use of surface display technology in PNSB remains very limited. In this study, we constructed a surface display system using Rhodopseudomonas palustris CGA009 as the host. The metal-binding protein CadR was fused with outer membrane protein A (OmpA) and expressed in CGA009. SDS-PAGE and immunofluorescence analysis identified the successful expression of the fusion protein on the cell surface. In addition, we used flow cytometry to explore the enhancement effects of linker peptides and different promoters on surface display efficiency under different light intensities. The surface display system enhanced the heavy metal resistance of the host bacteria, and the maximum removal rate of Cd2 + reached 95.6 %. By means of Langmuir isotherm analysis, the maximum biosorption capacity of the system for Cd2+ is 101.11 mg/g. The system demonstrates feasibility for application in complex real-world environmental samples. The presence of various metal ions does not interfere with the system's specific adsorption of Cd²⁺. It can stably maintain an adsorption efficiency of over 80 % under conditions of pH 6–8, temperatures of 20–35°C, and light intensity of 1000–6000 lux. Additionally, the system achieves a removal efficiency of 94.3 % in Cd wastewater. In summary, this study provides a reference for the development of photosynthetic bacterial surface display systems and provides an advanced bioremediation strategy for heavy metal contaminated wastewater. © 2025 Elsevier B.V.

关键词： Bioremediation

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Thermal management performance and optimization of a hybrid system integrating liquid cooling and fin-enhanced phase change material for large-capacity energy storage battery pack

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Energy Conversion and Management 2025年 336卷

作者： Lin, Xiang-Wei Zhou, Zhi-Fu Liu, Maochang Chen, Bin Lu, You-Jun Jing, Deng-Wei Guo, Liejin State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an 710049 China

Battery energy storage systems become increasingly important to address the intermittency of renewable energies, but their widespread adoption is still hindered by thermal concerns. However, a single thermal management strategy cannot ensure the overall performance of energy storage battery systems. In this study, a hybrid strategy combining topological fin structure, phase change material, and active liquid cooling is established for 280 Ah lithium-ion battery pack. A fluidic-thermal-phase change coupled model is built and verified experimentally. Meanwhile, a novel comprehensive evaluation parameter is defined to feature the overall performance of thermal management system. Based on this, comparative investigations are conducted to assess the efficiency of three cooling strategies. Despite additional weight caused by hybrid design, topological fin structure not only constructs the thermal conduction in phase change material but also dissipates the accumulated heat by connecting cold plate. Additionally, the impacts of fin fraction, thickness of phase change material, and inlet velocity are systematically explored using single-factor analysis. Furthermore, a surrogate-based model is utilized to reveal the interactions between design parameters and system performance, while accomplishing a global optimization. In contrast to original design, comprehensive evaluation parameter is reduced by 0.218, 0.273, 0.256, and 0.2 for discharge rates of 0.25, 0.5, 0.75, and 1C, respectively. © 2025 Elsevier Ltd

关键词： Battery storage

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Thermophysical property prediction of supercritical multiple mixtures fluid by molecular dynamics simulation

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Journal of Molecular Liquids 2025年 432卷

作者： Gui, Tete Li, Jiasunle Ge, Zhiwei Guo, Liejin State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an710049 China

Supercritical multiple mixtures (H2O/CO2) fluids are produced in the poly-generation system based on supercritical water gasification (SCWG). Understanding the thermophysical property of supercritical multiple mixtures fluid is rather essential to design and industrialize the poly-generation system. At present, the selection of force field models for H2O/CO2 mixtures are rather complicated, chaotic and inconsistent, the calculation of each parameter necessitates the use of one force field model. There is no universal force field model to calculate and conduct thermophysical property of H2O/CO2 at one time in a wide range of temperature within SCW. In this paper, heat capacity, viscosity and thermal conductivity of multiple mixtures in supercritical and near-critical water (575 K–1075 k) are first investigated via a novel common force field model with molecular dynamics (MD) simulations. The effects of different factors including the pressure, temperature and CO2 mass fraction on thermophysical properties of H2O/CO2 at a wide range of temperature were first analyzed and conducted in detail. The calculated results indicate that the phenomenon "critical point drift" for viscosity and thermal conductivity of H2O/CO2 mixtures migrating toward the low temperature region occurs. The drift values of viscosity and thermal conductivity are about 10 K and 28 K. The variation of heat capacity and viscosity of H2O/CO2 mixtures increases with increasing pressures only in low temperatures region (700 K-–800 K), while the thermal conductivity always increases with increasing pressures. When the mass fractions of CO2 increases from 20 % to 40 % and 60 %, the drift values for thermal conductivity and viscosity of H2O/CO2 mixtures decreases from 628 K to 624 K and 620 K, and from 627 K to 618 K and 610 K, respectively, and the peak heat capacity decreases from 64.9 J/mol·K to 52.4 J/mol·K and 45.1 J/mol·K. The fitting polynomial to determine conductivity, viscosity and heat capacity H

关键词： Temperature distribution

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Experimental Study on Heat Transfer Characteristics of Supercritical Carbon Dioxide in a Vertical Circular Tube

SSRN

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SSRN 2025年

作者： Yang, Haikuo Nie, Ruishan Zhang, Kui Tian, Wenxi State Key Laboratory of Multiphase Flow in Power Engineering Department of Nuclear Science and Technology Xi’an Jiaotong University Xi’an710049 China

Supercritical carbon dioxide (S-CO2) nuclear energy and power systems have garnered significant attention for flow and heat transfer experiments because of their compact design, advanced circulation methods, and high thermal efficiency, aligning with future trends in nuclear power plant development. However, the dramatic change in physical properties of S-CO2 near its pseudo-critical point can lead to heat transfer deterioration (HTD) in heat exchangers, potentially damaging the S-CO2 Brayton system. This paper presents an experimental study on the HTD of S-CO2 in a vertical circular tube under forced circulation, examining how heat flux, inlet temperature, and system pressure influence *** analysis delves into the mechanisms of HTD, focusing on the buoyancy and flow acceleration effects. Additionally, the study explores the impact of heat flux and system pressure on S-CO2 natural circulation. Ultimately, the research summarizes the flow and heat transfer characteristics of S-CO2 and proposes a new heat transfer correlation formula, demonstrating an error margin within ±25%, which meets practical engineering requirements. This experimental study contributes valuable data to the understanding of flow and heat transfer phenomena in S-CO2, offering significant insights for future applications. © 2025, The Authors. All rights reserved.

关键词： Nuclear energy

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Electrochemical evolution of a metal oxyhydroxide surface on two-dimensional layered metal phosphorus trisulfides enables the oxidation of amine to nitrile

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Carbon Energy 2025年第3期7卷 133-147页

作者： Binglan Wu Karim Harrath Marshet Getaye Sendeku Tofik Ahmed Shifa Yuxin Huang Jing Tai Fekadu Tsegaye Dajan Kassa Belay Ibrahim Xueying Zhan Zhenxing Wang Elisa Moretti Ying Yang Fengmei Wang Alberto Vomiero State Key Laboratory of Chemical Resource Engineering College of ChemistryBeijing University of Chemical TechnologyBeijingChina CAS Key Laboratory of Nanosystem and Hierarchical Fabrication National Center for Nanoscience and Technology(NCNST)BeijingChina Shaanxi Provincial Key Laboratory of Electroanalytical Chemistry Key Laboratory of Synthetic and Natural Functional Molecule of the Ministry of EducationCollege of Chemistry&Materials ScienceNorthwest UniversityXi'anChina State Key Laboratory of Multiphase Flow in Power Engineering International Research Center for Renewable EnergyXi'an Jiaotong UniversityShaanxiChina Fundamental Science Center of Rare Earths Ganjiang Innovation AcademyChinese Academy of ScienceGanzhouChina Ocean Hydrogen Energy R&D Center Research Institute of Tsinghua University in ShenzhenShenzhenChina Department of Molecular Sciences and Nanosystems Ca'Foscari University of VeniceVenezia MestreItaly Testing and Analysis Center Institute of Chemistry Chinese Academy of SciencesBeijingChina Department of Engineering Sciences and Mathematics Division of Materials ScienceLuleåUniversity of TechnologyLuleåSweden

Selective oxidation of amines to imines through electrocatalysis is an attractive and efficient way for the chemical industry to produce nitrile compounds,but it is limited by the difficulty of designing efficient catalysts and lack of understanding the mechanism of ***,we demonstrate a novel strategy by generation of oxyhydroxide layers on two-dimensional iron-doped layered nickel phosphorus trisulfides(Ni1-xFexPS_(3))during the oxidation of benzylamine(BA).In-depth structural and surface chemical characterizations during the electrocatalytic process combined with theoretical calculations reveal that Ni(1-x)FexPS_(3) undergoes surface reconstruction under alkaline conditions to form the metal oxyhydroxide/phosphorus trichalcogenide(NiFeOOH/Ni1-xFexPS_(3))***,the generated heterointerface facilitates BA oxidation with a low onset potential of 1.39 V and Faradaic efficiency of 53%for benzonitrile(BN)*** calculations further indicate that the as-formed NiFeOOH/Ni1-xFexPS_(3) heterostructure could offer optimum free energy for BA adsorption and BN desorption,resulting in promising BN synthesis.

关键词： 2D layered materials benzylamine oxidation metal phosphorus trichalcogenides surfacereconstructed heterostructure

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Toward the influence of fluid convection on filtered drag force in fluidized gas-particle flows

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Powder Technology 2025年 460卷

作者： Jiang, Ju Yuan, Shouzheng Chen, Xiao Yang, Bolun Zhou, Qiang School of Chemical Engineering and Technology Xi'an Jiaotong University Xi'an710049 China State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an710049 China

Mesoscale drag modeling for gas-solid flows is typically based on fully-periodic systems where fluid convection is insignificant. This study examines a series of 2D sudden-expanded fluidized beds (SEFBs) to investigate the effects of fluid convection on the filtered drag force. A priori analysis indicates that the volumetric force induced by convection has a notable impact on the filtered drag force, and correlations of drag force using traditional markers (such as solid volume fraction, slip velocity, and filter size) fail to provide accurate predictions. In contrast, the gas-phase pressure gradient shows a good correlation with drag force when strong convection is present. Posterior tests in the SEFBs with several existing drag models reveal that the predictive capacity of drag models constructed with traditional markers declines under conditions with strong convection, whereas the drag model incorporating the gas-phase pressure gradient still performs well. © 2025 Elsevier B.V.

关键词： Drag coefficient

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Modification of Anatase TiO2with Amorphous Cu Nanoparticles: An Efficient Photocatalyst for the Reduction of CO2to CO/CH4

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The Journal of Physical Chemistry C 2025年第22期129卷 10083-10093页

作者： Xiong Liu Qulan Zhou Xiaole Chen Shicheng Liu Na Li Zhong Huang Multiphase Flow in Power Engineering School of Energy and Power Engineering Xi’an Jiaotong University Xi’an 710049 China Key Laboratory for Thermal Science and Power Engineering of Ministry of Education Department of Energy and Power Engineering Tsinghua University Beijing 100084 China

Titanium dioxide-based photocatalysts have garnered significant attention for CO2reduction reactions (CO2RR) toward fuel production, with noble metal incorporation markedly enhancing photocatalytic efficiency. However, the development of cost-effective alternatives to expensive metals (e.g., Au, Ag) remains a critical challenge. Herein, amorphous copper nanoparticles (a-Cu NPs) were successfully anchored onto anatase TiO2via a chemical reduction method using Cu(NO3)2·3H2O as the precursor. The optimized 4 wt % a-Cu/TiO2catalyst (4CT) demonstrated remarkable activity, achieving methane and CO production rates of 3.0 and 18.4 μmol·g–1·h–1, respectively, corresponding to 10.0-fold and 7.3-fold enhancements over pristine TiO2. CO2-TPD revealed that the high surface disorder of a-Cu NPs significantly strengthened CO2chemisorption. In situ Fourier transform infrared spectroscopy (FTIR) further indicated that a-Cu loading enabled preferential CO2adsorption over H2O on TiO2surfaces while accelerating the formation of the key intermediate *COOH. This work proposes a synergistic strategy integrating nonprecious metal modification with interfacial engineering, offering a cost-effective pathway to develop high-performance photocatalysts for sustainable CO2conversion.

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