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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 combustion, ash fusibility and slagging propensity during co-combustion of organic solid waste and lignite

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Journal of the Energy Institute 2023年 106卷

作者： Liu, Hu Wang, Yancheng Xue, Jingwen Zhang, Yankang Yu, Pengfei Che, Defu State Key Laboratory of Multiphase Flow in Power Engineering School of Energy and Power Engineering Xi'an Jiaotong University Xi'an 710049 China

Rapidly growth of organic solid waste (OSW) has caused serious social and environmental problems. Incineration as one of the most good public acceptance and environmentally friendly method attains increasing attention. In this study, the co-combustion characteristics of OSW and lignite, including the ignition and burnout temperature, ash melting and slagging propensity were studied. The experimental results show that the ignition temperature almost remains stable while the burnout temperature of the blends decreases as the increase of the OSW blending ratio, since the heat release during volatile combustion is beneficial for the burnout of coal char, but the polymer may melt and block the pores of the coal char at high temperature when the OSW blending ratio is higher than 30%. Besides, the slagging propensity of blending fuel is severe when the OSW blending ratio is 30%, and special attention should be paid to avoid slagging during the combustion process. © 2022 Energy Institute

关键词： Lignite

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A volume of fluid simulation of the steady deformation and the drag of a single droplet in a flowing gas

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Journal of Hydrodynamics 2021年第2期33卷 334-346页

作者： Zhi-bin Wang Zhong-wei Yang Lie-jin Guo Ren-jie Zhao State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation Southwest Petroleum UniversityChendu 610500China State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong UniversityXi'an 710049China

A method is proposed to investigate the steady deformation and the drag of a single droplet in a flowing gas at a high Reynolds *** volume of fluid(VOF)method is used to model the droplet surface *** direct numerical simulation(DNS)method is used to model the gas flow *** order to avoid the effect of the droplet acceleration on the drag and reduce the computation cost,a body force is added to the droplet to make it fixed at a constant *** body force is determined by using the Newton iteration *** simulated droplet aspect ratio and the drag coefficient agree well with the published experimental ***,the sources of the drag are analyzed and the effect of the Reynolds number and the Weber numbers on the droplet deformation and the drag are *** drag mainly comes from the pressure difference between the droplet-leading zone and the trailing zone,and the turbulence wake would increase the drag.

关键词： Droplet deformation steady drag volume of fluid(VOF) turbulent flow drag force

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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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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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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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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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Experimental study on the thermochemical reduction of supercritical CO2 by guaiacol

Experimental study on the thermochemical reduction of superc...

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International Multidisciplinary Conference on Computer and Energy Science (SpliTech)

作者： Yimeng Wei Jiadela Kuanibieke Hui Jin State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University China

The continuous growth of CO 2 emissions is one of the global problems facing humanity, and how to convert and exploit the stock of CO 2 has become an urgent issue. Biomass as an activity of CO 2 thermal reduction medium has become the focus of human attention in general. Supercritical CO 2 (SCCO 2 ) has the advantages of near-liquid density and high solubility, which can further strengthen the reduction process (T≥31.26℃, P≥72.9 atm). This paper described a SCCO 2 reduction method of guaiacol on an intermittent Kettle Reactor to investigate the effects of reaction temperature (400-700℃), residence time (5-20 min) and reactant concentration (4 wt%-16wt%) on the three-phase products. The experimental results indicated that the carbon gasification efficiency (CE) and hydrogen gasification efficiency (HE) were 43.7% and 56.7%, respectively, when the carbon dioxide consumption reached 16.15 mol/kg. As the temperature increased, the consumption of carbon dioxide increased and the concentration of reactants increased with opposite results.

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PROCESS MODELING AND ECONOMIC VIABILITY ANALYSIS OF A power-TO-H2-TO-power SYSTEM: CASE STUDY IN CHINA 37

PROCESS MODELING AND ECONOMIC VIABILITY ANALYSIS OF A POWER-...

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37th International Conference on Efficiency, Cost, Optimization, Simulation and Environmental Impact of Energy Systems, ECOS 2024

作者： Li, Yanxin Dai, Yanbing Han, Xiaoqu Guo, Xuanhua Karellas, Sotirios Yan, Junjie State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an China Qingdao Huaru Energy Technology Company Limited Qingdao China Laboratory of Steam Boilers and Thermal Plants National Technical University of Athens 9 Heroon Polytechniou str. Zografou Greece

ISBN: (纸本)9798331307660

The power sector generates the most significant greenhouse gas emissions in many countries, while renewable energy penetration faces a bottleneck due to its ***, it is imperative to make substantial efforts to promote the penetration of renewable energy sources into the power *** process of hydrogen production with renewable energy sources is becoming increasingly economical as the cost of renewable energy sources, particularly onshore wind, has fallen *** the present work, a power-to-H2-to-power system (PHPS) combining onshore wind power was proposed as a solution for high penetration of renewable energy, which incorporates a large-scale alkaline water electrolyzer, and a gas turbine.A techno-economic study based on NOVO PRO© and GT PRO was carried out and applied to cases in Shaanxi, *** performance and operational characteristics of two types of PHPS with different hydrogen storage methods, PHPS/Tank and PHPS/Cavern, were *** is indicated that when 30% of the fuel of the gas turbine was replaced by hydrogen, the levelized cost of energy (LCOE) of the PHPS/Cavern was 0.0498 €/kWh with an internal rate of return (IRR) of 6.41%, therefore, PHPS/Cavern was economically feasible in ***, the renewable energy utilization and carbon reduction benefits of the PHPS were *** surplus electricity (curtailed electricity) and carbon emissions of the PHPS/Cavern can be decreased by 52% and 12%, respectively, compared to those of PHPS without hydrogen as the energy *** performance of PHPS with different hydrogen substitution ratios was *** analysis was further conducted to investigate the influence of key parameters on the system performance, including wind modules investment, electrolyzer investment, transport distance, and electricity ***, under the future scenarios in China in 2050, the LCOE of PHPS/Cavern can be reduced by 15% as well as the IRR increased by 66%.The result

关键词： Hydrogen storage

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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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