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SSRN 2024年

作者： Zhang, Baikai Li, Xiaohui Liu, Maochang Huadian Electric Power Research Institute Co. Ltd. Zhejiang310030 China School of Eenergy and Power Engineering Xi’an Jiaotong University Shaanxi 710049 China State Key Laboratory of Multiphase Flow in Power Engineering China

Here, by varying the mass of NH4F throughout the hydrothermal process, Mo-doped nickel-based sulfide catalysts (Mo-NiS-Fx) with various morphologies (prisms, rods, flakes, and cones) were created. Among these, the flaky Mo-NiS-F1.2 exhibited exceptional performance towards electrochemical hydrogen evolution reaction, surpassing most similar catalysts with an overpotential of 79 mV at 10 mA cm-2 and a Tafel slope of 49.8 mV dec-1. Significantly, Mo-NiS-F1.2 maintained its high activity for hydrogen evolution over 60 h at 10 mA cm-2, making it suitable for widespread commercial application. This work demonstrates the potential of morphology manipulation to enhance catalytic activity. © 2024, The Authors. All rights reserved.

关键词： Hydrogen

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Experimental studies of ash film fractions based on measurement of cenospheres geometry in pulverized coal combustion

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Frontiers in Energy 2021年第1期15卷 91-98页

作者： Siqi LIU Yanqing NIU Liping WEN Yang LIANG Bokang YAN Denghui WANG Shi'en HUI State Key Laboratory of Multiphase Flow in Power Engineering Department of Thermal EngineeringSchool of Energy and Power EngineeringXi'an Jiaotong UniversityXi'an 710049China

In pulverized coal particle combustion, part of the ash forms the ash film and exerts an inhibitory influence on combustion by impeding the diffusion of oxygen to the encapsulated char core, while part of the ash diffuses toward the char core. Despite the considerable ash effects on combustion, the fraction of ash film still remains unclear. However, the research of the properties of cenospheres can be an appropriate choice for the fraction determination, being aware that the formation of cenospheres is based on the model of coal particles with the visco-plastic ash film and a solid core. The fraction of ash film X is the ratio of the measuring mass of ash film and the total ash in coal particle. In this paper, the Huangling bituminous coal with different sizes was burnt in a drop-tube furnace at 1273, 1473, and 1673 K with air as oxidizer. A scanning electron microscope (SEM) and cross-section analysis have been used to study the geometry of the collected cenospheres and the effects of combustion parameters on the fraction of ash film. The results show that the ash film fraction increases with increasing temperature and carbon conversion ratio but decreases with larger sizes of coal particles. The high fraction of ash film provides a reasonable explanation for the extinction event at the late burnout stage. The varied values of ash film fractions under different conditions during the dynamic combustion process are necessary for further development of kinetic models.

关键词： ash film fraction cenospheres coal combustion fly ash

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Dense fluid transport through nanoporous graphene membranes in the limit of steric exclusion

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Physical Review Fluids 2024年第4期9卷 044202-044202页

作者： Runfeng Zhou Mathew M. Swisher Akshay Deshmukh Chengzhen Sun John H. Lienhard Nicolas G. Hadjiconstantinou Department of Mechanical Engineering Massachusetts Institute of Technology Cambridge Massachusetts 02139 USA State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an Shaanxi 710049 China Center for Computational Science & Engineering Massachusetts Institute of Technology Cambridge Massachusetts 02139 USA

We investigate transport of dense fluid flow through nanoporous membranes in the limit of steric exclusion using molecular dynamics (MD) and finite element simulations. Simulation results suggest that, for simple fluids, deviations from Sampson flow are a consequence of the competition between slip and finite atomic size effects. The latter manifest themselves by introducing an effective pore size, as well as an effective membrane thickness. We propose an analytical model for the membrane permeance that accounts for all these factors. We also show how this model can be modified to describe transport of low molecular weight aromatic hydrocarbons across these membranes in the steric limit. Extensive validation of this model is conducted through MD simulations of Lennard-Jones fluids permeating single- and multilayer graphene membranes, as well as low molecular weight organic liquids permeating single-layer graphene membranes.

关键词： Nanofluidics Finite-element method Molecular dynamics

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Recent progress on molecular catalysts integrated photoelectrochemical systems for water oxidation

Materials Today Catalysis

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Materials Today Catalysis 2024年 4卷

作者： Wan, Xiaokang Zhu, Guanghui Zhou, Zhifu Guan, Xiangjiu International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an710049 China School of Environment and Energy Engineering Anhui Jianzhu University Hefei230601 China

The major limitations of photoelectrochemical (PEC) water splitting lies in the currently unsatisfying efficiency and stability of the semiconductor materials-based water splitting systems. By addressing these limitations, the immobilization of the molecular catalysts on semiconductor photoanodes to establish a hybrid inorganic-organic PEC system has attracted an increasing research attention. It is crucial to choose a suitable molecular catalyst and effectively couple it into a hybrid photoelectrode system. In this review, focusing on the water oxidation process, molecular catalysts integrated photoelectrochemical water oxidation systems are highlighted from the perspective of the roles of molecular catalysts and the integration strategies in the hybrid system. The most recent advances are summarized with various case studies presented, based on which perspectives are proposed to provide guidance toward the rational design of an integrated system for future development. © 2024 The Authors

关键词： Hybrid systems

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Comprehensive Performance Analysis of Steam and Flue Gas Stepwise/Staged Heating Molten Salt Thermal Storage Systems Coupled with Coal-Fired power Plants

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SSRN 2024年

作者： Jing, Hao Wang, Dengliang Chen, Weixiong Zhao, Yongliang Wang, Chaoyang Zhang, Kezhen Yan, Junjie State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong University Xi’an710049 China Xi’an Thermal Power Research Institute Co. Ltd. Xi’an710054 China

The rapid development of renewable energy has put forward higher requirements for the flexibility and deep peak shaving ability of coal-fired power plants (CFPPs). Molten salt thermal energy storage (TES) is considered a potential solution. In this study, a CFPP coupled steam and flue gas stepwise/staged heating molten salt TES system is proposed. The proportion of steam thermal energy allocated to the molten salt and feed water is adjusted. The thermodynamic and economic performance of two configurations under different thermal load distribution ratios are compared and studied. The results show that with the increase of molten salt thermal load distribution ratio, the thermal storage capacity, denitrification efficiency, and charging exergy loss increase, while the equivalent round-trip efficiency, energy storage density, and discharging exergy loss decrease. When the molten salt thermal load distribution ratio is the same, the stepwise configuration has higher energy storage density and denitrification efficiency, lower charging exergy loss of TES, and better economic performance. The staged configuration has higher thermal storage capacity and lower exergy loss of CFPP. In general, the economic performance of the stepwise configuration is higher, while the staged configuration's thermodynamic performance is higher. © 2024, The Authors. All rights reserved.

关键词： Coal fired power plant

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Analysis of Gas-Cooled Micro Modular Reactor (MMR) Fuel

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SSRN 2024年

作者： Deng, Chaoqun Zhu, Siyang He, Yanan Wu, Yingwei He, Kai Zhang, Jing Su, Guanghui School of Nuclear Science and Technology Shaanxi Key Laboratory of Advanced Nuclear Energy and Technology State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi’an710049 China China Nuclear Power Engineering Co. Ltd. Beijing100840 China

The gas-cooled micro modular reactor (MMR) is a novel concept with compact fuel form consists of thousands of tri-isotropic fuel (TRISO) particles dispersed in silicon carbide matrix. The MMR fuel is high volume packing fraction and horizontally placed within graphite channels. Due to the complexity of the fuel structure and the challenges involved in simulation, a multi-scale and multi-physics coupled analyses method of MMR fuel was realized in this work by implementing physical models into the open-source finite element platform MOOSE. Though the simulation of the typical design MMR fuel during normal operation, the thermal-mechanical analysis and the failure analysis were conducted. The results show that the arrangement of MMR fuel horizontally within graphite channels resulted in non-uniform gap between the fuel and graphite brick, leading to an "off-center" temperature distribution within the fuel, the peak temperature is about 1314 K. Higher-temperature sub-zones exhibit greater internal pressure within TRISO and show greater tensile stress in the Chemical Vapor Deposited Silicon Carbide (CVD-SiC) layer. Regarding fuel failure analysis, this work found limited impact from Pd penetration and kernel migration. Pressure-induced particle failure, closely linked with stress in CVD-SiC, emerges as the primary failure criterion. The overall probability of fuel failure remains relatively low, with a maximum probability of 4.1×10-5. Statistical data reveals that a significant majority (71%) of TRISO particles exhibit a failure probability below 2×10-5, while only 8.8% reach 4×10-5 © 2024, The Authors. All rights reserved.

关键词： Graphite

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Bacterial Cellulose Composite Solid Polymer Electrolyte With High Tensile Strength and Lithium Dendrite Inhibition for Long Life Battery

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Energy & Environmental Materials 2021年第3期4卷 434-443页

作者： Yuhan Li Zongjie Sun Dongyu Liu Shiyao Lu Fei Li Guoxin Gao Min Zhu Mingtao Li Yanfeng Zhang Huaitian Bu Zhiyu Jia Shujiang Ding Department of Applied Chemistry School of ChemistryXi’an Key Laboratory of Sustainable Energy Materials ChemistryMOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed MatterState Key Laboratory of Electrical Insulation and Power EquipmentXi’an Jiaotong UniversityXi’an 710049China International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power EngineeringXi’an Jiaotong UniversityXi’an 710049China Department of Materials and Nanotechnology SINTEF IndustryForskningsveien 1Oslo 0373Norway School of Chemistry and Chemical Engineering MOE Key Laboratory of Cluster ScienceBeijing Institute of TechnologyBeijing 100081China

The development of metallic lithium anode is restrained by lithium dendrite growth during *** solid polymer electrolyte with high mechanical strength and lithium ion conductivity could be applied to inhibit lithium dendrite *** prepare the high-performance solid polymer electrolyte,the environment-friendly and cheap bacterial cellulose(BC)is used as filler incorporating with PEO-based electrolyte owing to good mechanical properties and Li salts ***/Li TFSI/BC composite solid polymer electrolytes(CSPE)are prepared easily by aqueous mixing in *** lithium ion transference number of PEO/Li TFSI/BC CSPE is 0.57,which is higher than PEO/Li TFSI solid polymer electrolyte(SPE)(0.409).The PEO/Li TFSI/BC CSPE exhibits larger tensile strength(4.43 MPa)than PEO/Li TFSI SPE(1.34 MPa).The electrochemical window of composite electrolyte is widened 1.43 V by adding *** functional theory calculations indicate that flex of PEO chains around Li atoms is suppressed,suggesting the enhanced lithium ion *** molecular orbitals results suggest that an unfavorable intermolecular charge transfer lead to achieve higher potential for BC composite *** solid-state Li metal battery with PEO/Li TFSI/BC CSPE delivers longer cycle life for 600 cycles than PEO/Li TFSI SPE battery(50 cycles).Li symmetrical battery using PEO/Li TFSI/BC CSPE could be stable for 1160 h.

关键词： all solid-state battery bacterial cellulose composite polymer electrolyte DFT calculations HOMO and LUMO

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Influence of light-dark cycles on hydrogen production from sugarcane bagasse by Rhodobacter sphaeroides

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International Journal of Hydrogen Energy 2025年 145卷 28-35页

作者： Wen Cao Xuan Wei Jiyan Lu Mengyao Li Jiali Feng State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an 710049 Shaanxi PR China College of Biology and Oceanography Weifang University Weifang 261061 Shandong PR China Weifang Municipal Key Laboratory of Agricultural Planting Quantization and Application Weifang 261061 Shandong PR China

Photo-fermentative hydrogen production from lignocellulosic biomass offers a clean, efficient, and eco-friendly alternative for energy generation. Large-scale photo-fermentative hydrogen production, ideally conducted under outdoor conditions is influenced by the daily light-dark cycle. This study examines the effect of a 12-h light-dark cycle (12L/12D) on hydrogen production by Rhodobacter sphaeroides HY01 using sugarcane bagasse (SCB), comparing it with continuous light (CL) conditions. The results show that bacterial growth was not significantly affected by the light-dark cycle. The optical density (OD 660 ) of the culture reached 3.25 under 12L/12D and 3.49 under CL. However, total hydrogen yield decreased substantially under the light-dark cycle, from 6020.11 ± 54.71 mL/L in CL to 4242.73 ± 182.03 mL/L in the 12L/12D condition. Additionally, the rate of hydrogen production was higher under CL (119.78 ± 4.82 mL/(L·h)) compared to 12L/12D (60.97 ± 7.27 mL/(L·h)), while the lag phase was shorter under CL, at 17.25 ± 1.04 h, versus 20.37 ± 3.98 h under 12L/12D. Gas chromatography-mass spectrometry (GC-MS) analysis identified lactic acid, butyric acid, and ethanol as the primary soluble metabolites, with ethanol yield under 12L/12D being approximately half of that under CL. Notably, light conversion efficiency (LCE) for hydrogen production was significantly enhanced under the light-dark cycle, showing a 1.36-fold increase compared to CL conditions. These findings not only contribute to the understanding of the influence of light cycles on biohydrogen production but also support the development of more efficient and cost-effective biohydrogen systems for sustainable energy production.

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Evaluating the chemical kinetics of aluminium/alumina/water reactions using molecular dynamics

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Computational Materials Science 2025年 257卷

作者： Zhao, Hao Zhang, Yingjia Liu, Yuncong Huang, Zuohua State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University No.28 Xianning West Road Shaanxi Xi'an710049 China

Strength of aluminium in generating heat and hydrogen through water reaction highlight its potential as a green hydrogen carrier, but the formation of a passive oxide layer (alumina) inhibits further reactions thus hydrogen yield. This study employs reactive molecular dynamics (MD) simulations with the ReaxFF force field to investigate interactions between water and alumina-coated aluminium surfaces at temperatures ranging from 1000 K to 2500 K. Analysis of diffusion-driven reaction kinetics shows that hydrogen generation is primarily controlled by hydrogen atom diffusion within the aluminium bulk. Higher temperatures significantly accelerate both diffusion and reaction rates, shifting the mechanism from diffusion-limited to chemically controlled. Atomic-level reaction pathway analysis, using an in-house atom status tracing code, reveals the dynamic evolution of aluminium atom states. The results emphasize the roles of hydrogen and oxygen diffusion and indicate that O–H bond cleavage mainly proceeds through internal atomic diffusion. These findings offer detailed atomic-scale insight into the aluminium-water reaction, capturing both oxidizer diffusion and thermal effects. The study highlights the importance of thermal activation in enhancing reaction efficiency and safety, reinforcing aluminium's potential for green hydrogen production in carbon–neutral energy systems. © 2025 Elsevier B.V.

关键词： Rate constants

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Boosting photocatalytic water vapor splitting by the integration of porous g-C_(3)N_(4)and carbonized melamine foam

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Science China Materials 2024年第9期67卷 2957-2964页

作者： Shujian Wang Dongjie Liu Chunyang Zhang Jie Huang Shidong Zhao Kejian Lu Biao Wang Hao Peng Yitao Si Maochang Liu International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power EngineeringXi’an Jiaotong UniversityXi’an710049China School of Chemistry and Chemical Engineering Southeast UniversityNanjing211189China Suzhou Academy of Xi’an Jiaotong University Suzhou215123China Gree Altairnano New Energy Inc. Zhuhai519040China

We report a photothermally-induced liquid-solid/gas-solid-decoupling photocatalytic water-splitting system,where a carbonized melamine foam(CMF)and a porous g-C_(3)N_(4)(PCN)serve as the photothermal substrate and model photocatalyst,***,liquid water is transformed into the gaseous phase over the CMF due to the photothermal effect,and the generated vapor can be split into hydrogen by PCN via the *** unique biphasic photocatalytic system exhibits a high hydrogen production rate of 368.1µmol h^(-1),which is 2.4 and 25.6 times larger than those of the traditional triphasic PCN system(151.7µmol h^(-1))and g-C_(3)N_(4)(CN)system(14.4µmol h^(-1)),*** improved photocatalytic performance is mainly attributed to the optimized energy and mass transfer at the gas-liquid-solid reaction interface,where gas products are rapidly desorbed in the photocatalytic *** work provides a novel strategy to enhance the photocatalytic performance from the perspectives of energy and mass flow.

关键词： photocatalytic photothermal mass transfer g-C_(3)N_(4) gas-solid

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