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Numerical simulation on characteristics of hydrodynamics, interphase and wall to bed heat transfer in a pseudo 2D spouted bed using supercritical CO_(2) as fluidizing agent

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Particuology 2025年第1期96卷 106-125页

作者： Kun Jiang Hui Jin State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong UniversityXi'an710049China

By employing the Eulerian-Eulerian Two Fluid Model, the effect of different particle size, supercritical CO_(2) (scCO_(2)) velocity at slit jet (U_(jet)) and initial bed height on the macroscopic characteristics (i.e., fountain morphology, profiles of particle velocity, momentum transfer characteristics among particles, transient temperature evolutions of particles, interphase heat transfer coefficient and wall to bed heat transfer characteristics) in the pseudo 2D rectangular spouted bed using scCO_(2) as fluidizing agent is numerically studied in detail herein. Considering there are currently no relevant visualized experiments reported using scCO_(2) as a fluidized agent due to the extreme operating pressure of CO_(2) (25 MPa in this paper) under supercritical conditions, present numerical model was validated with experimental data by using air as the fluidizing agent, confirming simulated instantaneous volume fraction distribution of air and transient temperature evolutions of particles basically consistent with the experiments. Numerical results reveal some of the internal relations among hydrodynamics characteristics in bed, momentum transfer characteristics among particles and relevant heat transfer behaviours. Results show larger Ujet and smaller particle size will accelerate the particles' translational motion in spout, spout core and fountain core zone. Larger particle concentration will promote inter-particle collisions while suppress the kinetic motion of particles in above zones. Decrease the particle size will enhance interphase convective heat transfer coefficient, while increasing U_(jet) results insignificant impacts. Finally, we also observe the transition zone between annular and periphery zone has a certain enhancing effect on the wall to bed heat transfer coefficient.

关键词： Spouted bed Two fluid model Kinetic theory of granular flow Supercritical CO_(2) Hydrodynamics Heat transfer

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Specific Heat Capacity and Coordination Number of Nano-Confined Transcritical Water

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Journal of Thermal Science 2025年第2期34卷 498-509页

作者： ZHANG Bowei JIANG Kun ZHANG Jie JIN Hui State Key Laboratory of Multiphase Flow in Power Engineering(SKLMF) Xi’an Jiaotong UniversityXi’an710049China

In the field of nano energy,investigating the specific heat capacity and coordination number of nano-confined water is highly significant for gaining a better understanding of the energy and microstructure of confined *** this work,we employed the method of molecular dynamics(MD)simulation to calculate the specific heat capacity at constant volume and coordination number of water molecules confined in carbon nanotubes(CNTs)under different conditions(T=600-700 K,P=21.776 and 25 MPa,CNT diameter=0.949-5.01.nm).The results showed that near the critical point,the specific heat capacity at constant volume of confined water was lower than that of bulk water,and the energy fluctuation showed a trend of first increasing and then remaining unchanged with the increase of temperature and CNT *** them,the saturation point of temperature is 650 K(reduced pressure P_(r)=1.and 660 K(P_(r)=1.1.),and the saturation point of CNT diameter is 2.034 ***,the pseudo-critical temperature of confined water was the same as bulk water,and it increased with the increase of critical ***,with the increase of CNT diameter,the coordination number of confined water increased rapidly,and reaches the saturation state when the CNT diameter is 2.034 *** investigation revealed the mass and energy characteristics of nano-confined water near the critical point,which could provide guidance for the critical phase transition of nano-confined water.

关键词： molecular dynamics nano-confined transcritical water specific heat capacity at constant volume coordination number

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Enhancing the performance of proton-exchange membrane fuel cell by optimizing the hydrophobicity and porosity of cathode catalyst layer

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Science China(Technological Sciences) 2025年第3期68卷 72-81页

作者： Yan ZHANG Puping JIA Suyi YANG Jinzhan SU Liejin GUO International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power EngineeringSchool of Energy&Power EngineeringXi’an Jiaotong UniversityXi’an710049China

Appropriate hydrophobicity and porosity of the proton-exchange membrane fuel cell(PEMFC)cathode catalyst layer(CCL)are essential for efficient charge and mass *** this study,the effects of the CCL hydrophobicity and porosity on PEMFC performance were comprehensively *** to a normal CCL,a cathode hydrophobic duallayer catalyst structure(with a 2:1.Pt loading ratio between the inner and outer layers and 9.3%polytetrafluoroethylene(PTFE)in the outer layer)exhibited a 29.8%increase in power *** the tested pore-forming agents,ammonium bicarbonate(NH_4HCO_(3))was the most suitable because of its low pyrolysis *** maximum power density of the CCL with a porous structure(prepared with a Pt/C:NH_4HCO_(3)mass ratio of 1.3)was 38.3%higher than that of the normal *** simultaneously optimizing the pore structure and hydrophobicity of the CCL,the maximum power density of the cathode hydrophobic dual-layer CCL(DCL)with pores showed a 44.7%increase compared to that of the normal *** study demonstrates for the first time that simultaneously optimizing cathode porosity and hydrophobicity can enhance PEMFC performance.

关键词： proton-exchange membrane fuel cell cathode catalyst layer membrane electrode assemblies polytetrafluoroethylene pore-forming agent

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Co-production of hydrogen, oxygen, and electricity via an integrated solar-driven system with decoupled water electrolyzer and Na-Zn ion battery

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Journal of Energy Chemistry 2025年第1期100卷 621-627页

作者： Fei Lv Longjie Liu Jiazhe Wu Pengfei Wang Lixia Pan Dengwei Jing Yubin Chen International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power EngineeringXi’an Jiaotong UniversityXi’an 710049ShaanxiChina

Combining water electrolysis and rechargeable battery technologies into a single system holds great promise for the co-production of hydrogen (H_(2)) and ***,the design and development of such systems is still in its ***,an integrated hydrogen-oxygen (O_(2))-electricity co-production system featuring a bipolar membrane-assisted decoupled electrolyzer and a Na-Zn ion battery was established with sodium nickelhexacyanoferrate (NaNiHCF) and Zn^(2+)/Zn as dual redox *** decoupled electrolyzer enables to produce H_(2)and O_(2)in different time and space with almost 1.0%Faradaic efficiency at 1.0 mA cm^(-2).Then,the charged NaNiHCF and Zn electrodes after the electrolysis processes formed a Na-Zn ion battery,which can generate electricity with an average cell voltage of 1.75 V at 1. m A cm^(-2).By connecting Si photovoltaics with the modular electrochemical device,a well-matched solar driven system was built to convert the intermittent solar energy into hydrogen and electric energy with a solar to hydrogen-electricity efficiency of 1..7%,demonstrating the flexible storage and conversion of renewables.

关键词： Hydrogen Electricity Decoupled water electrolyzer Na-Zn ion battery Solar energy

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Photothermally enhanced electrocatalytic water splitting with iron-doped nickel phosphide

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Journal of Energy Chemistry 2025年第3期102卷 243-252页

作者： Rui Zhao Chunyang Zhang Liting Wei Yan Zhang Daixing Wei Jinzhan Su Liejin Guo International Research Center for Renewable Energy(IRCRE) State Key Laboratory of Multiphase Flow in Power EngineeringXi'an Jiaotong UniversityXi'an 710049ShaanxiChina

Although electrocatalytic water splitting holds significant promise for hydrogen production,unfavorable reaction energy barriers and kinetic properties lead to unsatisfactory conversion ***,we provide an innovative strategy to optimize the electrochemical activity of the Fe/Ni_(2)P catalyst through near-infrared(NIR)-induced photothermal *** Fe/Ni_(2)P-NIR yields a current density of 1. mA cm^(-2)at ultralow overpotentials of 1. mV for the hydrogen evolution reaction(HER)and 1.7 mV for the oxygen evolution reaction(OER),with Tafel slopes of 38.7 and 46.2 mV dec^(-1.,*** bifunctional catalyst also delivers 1. mA cm^(-2)at a low voltage of 1.40 V for overall water *** NIR photoinduced local thermal effect activates abundant catalytic sites,accelerates charge and mass transfer,and improves intrinsic reaction *** by density functional theory(DFT)calculations,the photothermal effect reduces the energy barriers of the rate-determining steps(RDS)for^(*)H desorption on Fe/Ni_(2)P during HER and^(*)O formation on its reconstructed active phase NiFeOOH during *** realized photothermal-electrochemical integration with Fe/Ni_(2)P-NIR in an anion exchange membrane(AEM)electrolyzer,attaining 500 mA cm^(-2)at 1.76 V,with excellent stability over 50 *** strategy may significantly advance energy conversion technology towards economic hydrogen production through water electrolysis.

关键词： Photothermal effect Electrocatalytic overall water splitting Fe-doped Ni_(2)P Integrated energy conversion system Alkaline AEM electrolyzer

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MOF-derived NiCo bimetallic cocatalyst for enhanced photocatalytic overall water splitting

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Chinese Chemical Letters 2025年第3期36卷 427-431页

作者： Liang Dong Jingkuo Qu Tuo Zhang Guanghui Zhu Ningning Ma Chang Zhao Yi Yuan Xiangjiu Guan Liejin Guo International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power EngineeringXi’an Jiaotong UniversityXi’an 710049C

The development of stable and efficient non-noble metal cocatalysts has arisen as a promising yet challenging endeavor in the context of photocatalytic overall water *** this study,NiCo alloy cocatalysts were synthesized with nickel/cobalt metal organic framework(NiCo-MOF)as source of nickel and *** characterization results demonstrate the successful deposition of alloy cocatalysts onto the surface of SrTiO_(3).The prepared SrTiO_(3)loaded NiCo-alloy can generate hydrogen and oxygen in a stoichiometric ratio for photocatalytic overall water splitting,achieving an apparent quantum yield of 1..9%at 350±1. *** calculations indicate that the introduction of cobalt has a beneficial regulatory effect on the hydrogen evolution sites of Ni,reducing the free energy of H *** synergistic catalytic effect of bimetallic catalysts contributes to enhancing photocatalytic activity and *** study offers constructive insights for the development of high-efficiency and cost-effective cocatalyst systems.

关键词： Photocatalysis Overall water splitting Non-noble metals Alloy Cocatalyst

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Defect-engineered WOx/ZnIn2S4 Z-scheme heterojunction boosting photocatalytic H2 production via photothermal coupling

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Journal of Energy Chemistry 2025年第4期103卷 9-18页

作者： Biao Wang Chunyang Zhang Shidong Zhao Shujian Wang Feng Liu Kejian Lu Yitao Si Maochang Liu International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power Engineering School of Energy and Power Engineering Xi'an Jiaotong University School of Chemistry and Chemical Engineering Southeast University Suzhou Academy of Xi'an Jiaotong University

Recent interest in photocatalytic water splitting has intensified the demand in the development of photocatalysts capable of harnessing the full *** study introduces a novel WOx/ZnIn2S4Zscheme heterojunction,prepared by depositing ZnIn2S4（ZIS） nanosheets onto WOxnanorods,enabling efficient photothermal-coupled photocatalytic *** success relies on the engineered oxygen vacancies within WOxnanorods,which not only confer excellent photothermal properties lowering the reaction barrier but also create defect levels in WOxfacilitating Z-scheme electron transfer from these levels to the valence band of ***,the optimized WOx/ZIS heterojunction exhibits a remarkable H2evolution rate of 33.91.mmol h-1.-1.ith an apparent quantum efficiency of 23.6% at 400 *** study provides a new strategy for developing efficient Z-scheme heterojunctions with broadspectrum solar hydrogen production capabilities.

关键词： Defect-engineered Photocatalytic H2 evolution Photothermal coupling Z-scheme heterojunction

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Thermodynamic analysis of self-pressurization liquid hydrogen tank with variable density multi-layer insulation considering effect of vapor-cooled shield integrated with para-to-ortho conversion based on transient simulation

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International Journal of Hydrogen Energy 2025年 133卷 291-306页

作者： Li, Ke Wen, Jian Xin, Biping Xie, Haolin Department of Refrigeration and Cryogenics Engineering School of Energy and Power Engineering Xi'an Jiaotong University Xi'an710049 China State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an710049 China

The transient simulation including a heat and mass transfer model of fluid domain and a heat conduction model of variable density multi-layer insulation (VDMLI) is implemented, to investigate the effect of vapor-cooled shield (VCS) integrated with para-to-ortho (P–O) conversion on self-pressurization of liquid hydrogen tank. Dimensionless parameters ηc, ηd and η are defined. ηc represents the ratio of gas consumption to the initial mass in tank;ηd represents the increase in dormancy when VCS is opened in comparison to its closed state;η represents the ratio of ηd to ηc. The effect of P–O conversion on ηd and η are analyzed, under condition of different dimensionless position (DP) of VCS, ηc, mass {1.rate in VCS and opening moment of VCS. The optimal DP of single vapor-cooled shield (SVCS) and double vapor-cooled shield (DVCS) for maximizing ηd and η are obtained, with and without P–O conversion. Under condition that the operating time is fixed, the maximum relative increment in ηd due to P–O conversion is 22.77 %, when the SVCS DP is 0.1.7 and ηc is 0.01.8. Under condition of 4 kinds of ηc, with P–O conversion, the best DVCS DP for maximizing ηd is (0.1.7, 0.422), (0.200, 0.489), (0.233, 0.533) and (0.267, 0.578) respectively, which increases by 1..09 %, 1..76 %, 1..01.% and 1..43 % respectively, compared with ηd without P–O conversion. © 2025 Hydrogen Energy Publications LLC

关键词： Diffusion in gases

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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 0.08–0.1. 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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BiOI晶体缺陷工程提升光催化CO2到C2产物转化性能（英文）

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Science China Materials 2025年第5期68卷 1561-1569页

作者：黄富霞刘一菲王峰刘亚郭烈锦 International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power EngineeringXi'an Jiaotong University

BiOI材料在光催化CO2还原领域展现出巨大潜力,但其较弱的CO2的活化能力与较差的载流子分离效率严重制约了光催化转化效率.本研究通过构建富含丰富晶体缺陷的BiOI基光催化剂有效地提高了其光催化性能.结合X射线衍射、拉曼、和高分辨透射... 详细信息

BiOI材料在光催化CO2还原领域展现出巨大潜力,但其较弱的CO2的活化能力与较差的载流子分离效率严重制约了光催化转化效率.本研究通过构建富含丰富晶体缺陷的BiOI基光催化剂有效地提高了其光催化性能.结合X射线衍射、拉曼、和高分辨透射电子显微镜表征,证实了BiOI-LD和BiOI-TC催化剂中分别存在晶格畸变和孪晶结构缺陷.紫外-可见光谱、微孔与化学吸附分析,以及光致发光光谱表征结果表明,晶体缺陷的引入显著增强了光催化剂的光吸收能力、CO2吸附能力、载流子传输效率及寿命.电子顺磁共振光谱进一步证实BiOI-TC中超氧自由基的生成量显著提升,表明晶体缺陷构筑有效增强了催化剂表面反应活性.因此, BiOI-TC催化剂实现了6.2μmol g-1.-1.CH3CH2OH生成速率,且选择性达到1.0%.通过原位FTIR研究识别了生成CH3CH2OH的关键中间体（*CO、*COCO、*CHO和*CH2）,并揭示BiOI-LD中C2H6的生成与*CH3中间体的形成密切相关.

关键词： photocatalysis CO2 reduction BiOI crystal defects CH3CH2OH C2H6

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