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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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Analysis of fracture propagation and shale gas production by intensive volume fracturing

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Applied Mathematics and Mechanics(English Edition) 2023年第8期44卷 1385-1408页

作者： Qingdong ZENG Long BO Lijun LIU Xuelong LI Jianmeng SUN Zhaoqin HUANG Jun YAO College of Energy and Mining Engineering Shandong University of Science and TechnologyQingdao 266590Shandong ProvinceChina Research Center of Multiphase Flow in Porous Media China University of Petroleum(East China)Qingdao 266580Shandong ProvinceChina State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation Southwest Petroleum UniversityChengdu 610500China College of Energy Chengdu University of TechnologyChengdu 610059China College of Geoscience China University of Petroleum(East China)Qingdao 266580Shandong ProvinceChina

This paper presents an integrated study from fracture propagation modeling to gas flow modeling and a correlation analysis to explore the key controlling factors of intensive volume *** fracture propagation model takes into account the interaction between hydraulic fracture and natural fracture by means of the displacement discontinuity method(DDM)and the Picard iterative *** shale gas flow considers multiple transport mechanisms,and the flow in the fracture network is handled by the embedded discrete fracture model(EDFM).A series of numerical simulations are conducted to analyze the effects of the cluster number,stage spacing,stress difference coefficient,and natural fracture distribution on the stimulated fracture area,fractal dimension,and cumulative gas production,and their correlation coefficients are *** results show that the most influential factors to the stimulated fracture area are the stress difference ratio,stage spacing,and natural fracture density,while those to the cumulative gas production are the stress difference ratio,natural fracture density,and cluster *** indicates that the stress condition dominates the gas production,and employing intensive volume fracturing(by properly increasing the cluster number)is beneficial for improving the final cumulative gas production.

关键词： fracture network propagation shale gas fow intensive volume fracturing displacement discontinuity method(DDM) embedded discrete fracture model(EDFM)

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Pre-reduction of WO_(3)-Co_(3)O_(4)by H_(2)-C_(2)H_4 in a fluidized bed

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Chinese Journal of Chemical engineering 2024年第2期66卷 273-284页

作者： Huijun Shang Hengli Li Weijun Li Feng Pan Zhan Du State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of Sciences(CAS)Beijing 100190China College of Chemical Engineering Nanjing Technology UniversityNanjing 211816China School of Chemistry and Chemical Engineering Shihezi UniversityShihezi 832003China College of Chemical Engineering University of Chinese Academy of SciencesBeijing 100049China Chinalco Environmental Protection and Energy Conservation Group Co. Ltd.Xiong’an 071700China

In order to avoid the formation ofηphase(W_(6)Co_(6)C or W_(3)Co_(3)C)that adversely affects the sintering process and its products in the preparation process of ultra-fine WC-Co powder,a technical route of prereduction of WO_(3)-Co_(3)O_(4)to WO_(2)-Co and then deep reduction carbonization to WC-Co powder has been *** study mainly investigates the influence of gas partial pressure on the pre-reduction process of WO_(3)-Co_(3)O_(4)under a mixed atmosphere of H_(2)-C_(2)H_(4)-Ar at 600℃and establishes the kinetic equations of pre-reduction and carbon *** results indicate that increasing the partial pressure of hydrogen is conducive to the rapid and complete conversion of WO_(3) to WO_(2).High carbon content can be generated by the deposition of C_(2)H_(4),and it hinders the diffusion of the reducing gas;WO_(3)still cannot be completely reduced to WO_(2)as the partial pressure of C_(2)H_(4) increases to 60%.For the carbon evolution of C_(2)H_(4),the carbon amount is positively related to the H_(2)partial pressure,but it shows the highest amount and evolution rate when the ethylene partial pressure is 20%.Based on the reduction rate curves of WO_(3) and carbon evolution rate curves of C_(2)H_(4),the rate equations of pre-reduction and carbon evolution of WO_(3)-Co_(3)O_(4)system at 600℃are *** pre-reduction reaction belongs to the first-order reaction,and its equation is expressed as follows:r=-(dw_(WO_(3)))/dt=(9±0.15)×10^(-2)×P_(H_(2))^(0.44)P_(C_(2)H_(4))&(0.57)The carbon deposition rate equation of C_(2)H_(4) can be expressed as follows:r=-(dc_C)/dt=r_f-r_b≌7.35×10^(-2)×P_(C_(2)H_(4))^(0.31)

关键词： Fluidization WO_(3)-Co_(3)O_(4) Reduction Carbon deposition Rate equation

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In-situ growth of heterophase Ni nanocrystals on graphene for enhanced catalytic reduction of 4-nitrophenol

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Nano Research 2022年第2期15卷 1230-1237页

作者： Jiahao Zhuang Feng He Xianglin Liu Pengchao Si Fangna Gu Jing Xu Yu Wang Guangwen Xu Ziyi Zhong Fabing Su School of Chemical Engineering University of Chinese Academy of SciencesBeijing 100049China State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China Key Laboratory on Resources Chemicals and Materials of Ministry of Education Shenyang University of Chemical TechnologyShenyang 110142China State Key Laboratory of Chemical Engineering School of Chemical EngineeringEast China University of Science and TechnologyShanghai 200237China Department of Chemical Engineering Guangdong Technion-Israel Institute of Technology(GTIIT)Shantou 515063China Technion-Israel Institute of Technology(IIT) Haifa 32000Israel

Generating heterophase structures in nanomaterials,e.g.,heterophase metal nanocrystals,is an effective way to tune their physicochemical properties because of their high-energy nature and unique electronic environment of the generated ***,the direct synthesis of heterophase metal nanocrystals remains a great challenge due to their unstable ***,we report the in situar direct synthesis of heterophase Ni nanocrystals on *** heterostructure of face-centered cubic(fee)and hexagonal close-packed(hep)phase was generated via the epitaxial growth of hep Ni and the partial transformation of fee Ni and stabilized by the anchoring effect of graphene toward fee Ni nanocrystal and the preferential adsorption of surfactant polyethylenimine(PEI)toward epitaxial hep *** with the fee Ni nanocrystals grown on graphene,the heterophase(fcc/hcp)Ni nanocrystals in situ grown on graphene showed a greatly improved catalytic activity and reusability in 4-nitrophenol(4-NP)reduction to 4-aminophenol(4-AP).The measured apparent rate constant and the activity parameter were 2.958 min^(-1) and 102 min^(-1)·mg^(-1),respectively,higher than that of the best reported non-noble metal catalysts and most noble metal *** control experiments and density functional theory calculations reveal that the interface of the fee and hep phases enhances the adsorption of substrate 4-NP and thus facilitates the reaction *** work proves the novel idea for the rational design of heterophase metal nanocrystals by employing the synergistic effect of surfactant and support,and also the potential of creating the heterostructure for enhancing their catalytic reactivity.

关键词： heterophase structure Ni nanocrystals graphene 4-nitrophenol(4-NP)reduction catalysts

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Changing Conditions and Thermodynamic Transient Characterization of Therminol VP-1 Oil-Water Heat Exchanger

Changing Conditions and Thermodynamic Transient Characteriza...

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Power System and New Energy Technology Innovation Forum (NPSIF), Boao New Power System International Forum -

作者： Shuai Dong An Zheng Peng Wang Chaoyang Wang HUANENG YIMIN COAL-POWER CO. LTD. Hulunbuir China State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an China

ISBN: (数字)9798331504557

ISBN: (纸本)9798331504564

In this paper, the exergy efficiency of high-pressure heater feedwater in a coal-fired power generation thermal system heated with Therminol VP-1 as the thermal fluid is investigated, and the transient characteristics of the heat exchanger are analyzed after changes in heat transfer oil parameters. The results show that the exergy efficiency of Therminol VP-1 for heating feedwater tends to decrease as the unit load decreases. The exergy efficiency for heating high pressure heater feedwater was 80% to 90%, with a maximum of 90.3%. The time required to reach the new steady state after perturbation of the boundary parameters of the oil-water heat exchanger increased with the load rate, with a minimum of 200 s and a maximum of 500 s in the study range. the new steady state was reached more quickly with increasing load than with decreasing load.

关键词： Thermodynamics Technological innovation Oils Water heating Power system stability Thermal analysis Steady-state Transient analysis Heat transfer Turbines

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Synthesis ofγ-MnS/nanoporous carbon/reduced graphene oxide composites for high-performance supercapacitor

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Carbon Resources Conversion 2022年第3期5卷 222-230页

作者： Abiola Ganiyat Olatoye Jie Zhang Qianyu Wang Erping Cao Wenli Li Emmanuel Oluwaseyi Fagbohun Yanbin Cui State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China

In the present work,nanoporous carbon(NPC)was prepared from a metal-organic framework(zeolite imidazolate framework 8,ZIF-8).Different concentrations of graphene oxide(GO)were used to make NPC/reduced graphene oxide(NPC/rGO-x,x=0.5,1.0,1.5,and 2.0)composites,and thenγ-MnS/NPC/rGO-1 composite was synthesized via a simple hydrothermal *** electrochemical characteristics of porous carbon composites(NPC/rGO-x)andγ-MnS/NPC/rGO-1 electrodes were investigated by galvanostatic charge and discharge,cyclic voltammetry,and electrochemical impedance ***/rGO-1 showed the highest specific capacitance of 207 F/g at 0.5 A/***,theγ-MnS/NPC/rGO-1 electrode demonstrates exceptional electrochemical performance with a high specific capacitance of 300 F/g at 0.5 A/g and impressive cyclic stability of 70%capacitance retention after 10,000 cycles at 1 A/*** a result,this study demonstrates thatγ-MnS/NPC/rGO-1 electrode can be considered a promising candidate for high-performance supercapacitors.

关键词： Metal-organic framework Nanoporous carbon Reduced graphene oxide γ-MnS Supercapacitor

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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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Electron-Deficient Zn-N_(6) Configuration Enabling Polymeric Carbon Nitride for Visible-Light Photocatalytic Overall Water Splitting

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Nano-Micro Letters 2022年第12期14卷 602-616页

作者： Daming Zhao Yiqing Wang Chung-Li Dong Fanqi Meng Yu-Cheng Huang Qinghua Zhang Lin Gu Lan Liu Shaohua Shen International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power EngineeringXi’an Jiaotong UniversityXi’an 710049People’s Republic of China State Key Laboratory of Rare Earth Resource Utilization Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun 130022People’s Republic of China Department of Physics Tamkang UniversityNew Taipei City 25137TaiwanPeople’s Republic of China Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190People’s Republic of China

Despite of suitable band structures for harvesting solar light and driving water redox reactions,polymeric carbon nitride(PCN)has suffered from poor charge transfer ability and sluggish surface reaction kinetics,which limit its photocatalytic activity for water ***,atomically dispersed Zn-coordinated three-dimensional(3D)sponge-like PCN(Zn-PCN)is synthesized through a novel intermediate coordination *** characterizations and theoretical calculations well evidence that Zn single atoms are coordinated and stabilized on PCN in the form of Zn-N_(6) configura-tion featured with an electron-deficient *** an electronic configuration has been demonstrated contributive to promoted electron excitation,accelerated charge separation and transfer as well as reduced water redox *** benefited from the abundant surface active sites derived from the 3D porous structure,Zn-PCN realizes visible-light photocatalysis for overall water splitting with H_(2) and O_(2) simultaneously evolved at a stoichiometric ratio of 2:*** work brings new insights into the design of novel single-atom photocatalysts by deepening the understanding of electronic configurations and reactive sites favorable to excellent photocatalysis for water splitting and related solar energy conversion reactions.

关键词： Zn single atoms Polymeric carbon nitride Overall water splitting Photocatalysis

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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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Low temperature overpressurization analysis for CPR1000

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International Journal of Advanced Nuclear Reactor Design and Technology 2021年 3卷 145-153页

作者： Liang, Yu Wang, Mingjun Li, Zhen Liao, Haoyu Zhang, Dalin Tian, Wenxi Qiu, Suizheng Su, G.H. 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 Huaneng Shandong ShidaoBay Nuclear Power Plant China

An additional low temperature overpressure protection system which relies on the Pressurizer (PRZ) pressure relief valves has been put forward under the situation in which the Residual Heat Removal System (RHRS) is unavailable or isolated. Taking into account the risk of Reactor Pressure Vessel (RPV) brittle fracture and LOCA under cold overpressurization transients, it is urgent to strengthen the low temperature overpressure protection for in-service Pressurized Water Reactors (PWR) in China. In this paper, the simulation and analysis of two types of overpressure transients at low temperature during the shutdown process are carried out through the detailed Relap5 modeling of CPR1000. The results show that the place where the brittle fracture occurs firstly is the lower plenum. The sensitivities of the system temperature and the opening/closing time of the additional protection system's valve are analyzed. The system set point becomes more restrictive at lower coolant temperature. Additional threshold values of the PRZ pressure relief valve are given under different Effective Full Power Years (EFPY). The set point should be less than 5.5 MPa in the case of 5 EFPY and less than 3.7 MPa at 10 *** results can be applied to engineering practice, which can effectively improve the safety of CPR1000. © 2021

关键词： Pressure relief valves

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