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Recent advances in nonmetallic atom-doped metal nanocrystals:Synthesis and catalytic applications

Chinese Chemical Letters 2021年第9期32卷 2679-2692页

作者： Ruiyun Guo Ke Zhang Shangdong Ji Yangzi Zheng Mingshang Jin Frontier Institute of Science and Technology and State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong UniversityXi'an 710049China

Metal nanocrystals have been recognized as the main catalytic materials in many fields,but insufficient activity and stability,as well as high prices,have limited their large-scale potential *** one of the extremely promising alternatives toward metal in boosting their catalytic performance,nonmetallic atoms-doped metal nanocrystals have recently received extensive attention because of their high efficiency,chemical and structural durability,abundant reserve,and low *** this review,we highlight the most recent progress in this field and provide insights into their catalytic *** metalnonmetal nanocrystals prepared by doping metal nanocrystals with nonmetallic atoms are introduced and classified based on the types of nonmetallic atoms,including metal hydrides,borides,carbides,nitrides,oxides,phosphides,and ***,their applications in catalysis,especially in electrocatalysis and organic catalysis,have been summarized and ***,the conclusions and perspectives are given for the catalysis-driven rational design of metal-nonmetal nanocrystals in this minireview.

关键词： Nonmetallic atom-doping Metal-nonmetal nanocrystals Organic catalysis Electrocatalysis Catalyst design

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On the Oxidation Mechanism of n-Dodecane under Pure Oxygen Conditions from Low to High Temperatures

On the Oxidation Mechanism of n-Dodecane under Pure Oxygen C...

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AIAA Science and Technology Forum and Exposition, AIAA SciTech Forum 2025

作者： Hong, Congjie Zou, Jiabiao Subburaj, Janardhanraj Farooq, Aamir Zhang, Yingjia Thuwal23955 Saudi Arabia State Key Laboratory of Multiphase Flows in Power Engineering Xi’an Jiaotong University Xi’an710049 China

ISBN: (纸本)9781624107238

This study investigates the combustion characteristics of n-dodecane under pure oxygen conditions, a critical scenario for rocket propulsion systems. Advanced laser absorption diagnostics were employed to measure the oxidation of key species, including n-dodecane, CO, and H2O, across a wide range of temperatures. The experimental data were used to refine chemical kinetic models by optimizing the rate coefficients of key reactions. The optimized models demonstrated improved predictive accuracy for ignition delay times and species concentration profiles, providing deeper insights into the combustion process. These findings enhance the understanding of n-dodecane combustion and contribute to the development of efficient and environmentally sustainable rocket propulsion technologies. Additionally, the study advances modeling methodologies, offering direct implications for the design of more robust and sustainable rocket engines. © 2025, American Institute of Aeronautics and Astronautics Inc, AIAA. All rights reserved.

关键词： Rockets

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Experimental Investigation on Sodium Migration and Mineral Transformation in Ash Deposit During Gasification of Zhundong Coal Using a Drop Tube Furnace 9th

Experimental Investigation on Sodium Migration and Mineral T...

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9th International Symposium on Coal Combustion, ISCC 2019

作者： Liu, Chengchang Wang, Chang’an Wang, Chaowei Du, Yongbo Tang, Guantao Li, Guangyu Che, Defu State Key Laboratory of Multiphase Flow in Power Engineering School of Energy and Power Engineering Xi’an Jiaotong University Xi’an710049 China

ISBN: (纸本)9789811616563

Zhundong coal has attracted an ever-increasing concern due to its super-huge reserve but high content of alkali metals. Volatilized into the gaseous phase during the gasification process, alkali metals are extremely unfavorable for coal utilization. Gasification technology can promote the large-scale utilization of high-alkali coal. However, few efforts, if any, have been conducted on gasification of Zhundong coal. The present study aimed to elucidate the sodium migration and mineral transformation characteristics in coal ash deposition process under different gasification conditions, while the behavior of sodium migration and mineral transformation were further analyzed using Inductively Coupled Plasma-Atomic Emission Spectrometer (ICP-OES), X-ray diffraction (XRD) and X-ray fluorescence (XRF) techniques. In this paper, the sodium migration characteristics in gasification process under different conditions were investigated by adding three sodium salts (NaCl, Na2CO3 and Na2SO4), kaolin and diatomite into coal, respectively. The effects of ash deposition time on sodium migration and mineral transformation characteristics in ash were also explored. The experimental results showed that the addition of sodium salt could increase the sodium content in the ash to a large extent. Kaolin and diatomite could solidify alkali metals in the gaseous phase during gasification process. As the ash accumulation time increased, the minerals such as chlorine, sulphur, and iron in the gaseous phase were easily bonded to the surface of the ash and reacted to form other crystal phases. The present study can provide guidance for the utilization of Zhundong coal and benefit the development of clean coal technology. © 2022, Tsinghua University Press.

关键词： Coal

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Numerical Simulation on Combustion Characteristics of Co-Firing Biomass Syngas and Coal in a 660 MW Utility Tower Boiler 9th

Numerical Simulation on Combustion Characteristics of Co-Fir...

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9th International Symposium on Coal Combustion, ISCC 2019

作者： Ma, Shihao Zhang, Yan Zhu, Zhengrong Deng, Lei Che, Defu State Key Laboratory of Multiphase Flow in Power Engineering School of Energy and Power Engineering Xi’an Jiaotong University Xi’an710049 China

ISBN: (纸本)9789811616563

Utilize the biomass energy and adopt carbon capture and storage technologies could reduce the CO2 emission effectively. Biomass gasification is an effective ways to use the biomass. Co-firing biomass syngas with pulverized coal under oxy-fuel condition in utility boiler can combine the two advantages to reduce the CO2 emission. In this paper, a new proposed combustion mechanism was used to investigate the combustion characteristics of co-firing different types biomass syngas and coal in a 660 MW double reheat tower boiler. The influence of syngas composition and oxy-fuel condition on temperature distributions and flue gas components was analyzed when total input heat of the boiler was steady. The results show that the temperature and the emission of the NO and CO2 decrease in co-firing conditions, the NO mass concentration reduced up to 10.2% in co-firing cases. Biomass syngas with higher H2 and less CO and CH4 composition contributes to lower CO2 emission and higher boiler temperature, which can improve plant performance. The oxy-fuel condition also affects the combustion characteristics to some extent. With the increase of O2 volume fraction, the temperature increases and the O2 consumption decreases. Moreover, the NO mass concentration increases in oxy-fuel combustion when co-firing biomass syngas and coal with a mixing ratio of 0.1. This study offers reference for boiler’s operation and design optimization for biomass syngas co-firing. © 2022, Tsinghua University Press.

关键词： Coal

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Simulation Investigation on NOx Emission Characteristics and Mechanisms During Co-combustion of Fossil Fuels with Different Fuel-Nitrogen Distributions via CHEMKIN 9th

Simulation Investigation on NOx Emission Characteristics and...

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9th International Symposium on Coal Combustion, ISCC 2019

作者： Wang, Chaowei Wang, Chang’an Zhao, Lin Yuan, Maobo Wang, Pengqian Du, Yongbo Che, Defu State Key Laboratory of Multiphase Flow in Power Engineering School of Energy and Power Engineering Xi’an Jiaotong University Xi’an710049 China

ISBN: (纸本)9789811616563

There are over 100 million tons of semi-coke produced in China every year, and use of the semi-coke in utility coal-fired boilers is a promising approach. In this paper, a blending model of semi-coke and bituminous coal was established via CHEMKIN. The NOx emission was investigated by analyses of sensitivity and production rate, while the effects of stoichiometric ratio of main combustion zone, blending ratio, and combustion temperature on migration of fuel nitrogen were further elucidated. The simulation results showed that the conversion ratio of NOx increased monotonically with an increase in the stoichiometric ratio of main combustion zone. The temperature of plug flow reactor (PFR) I exhibited a significant effect on NOx emission, but other reactors had limited influences. The NOx conversion ratio was enlarged with the increase of semi-coke blending ratio. The influence of blending proportion on NOx emission was significant when the stoichiometric ratio of main combustion zone was small. Compared with high blending ratio, the main reactions with low blending ratio had stronger inhibitory effect on the formation of NO. The present study was of guiding significance for reducing NOx emission in the utility boilers co-firing semi-coke. © 2022, Tsinghua University Press.

关键词： Sensitivity analysis

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Molecular Dynamics Simulation Investigation of the Solubility Parameter of Supercritical Carbon Dioxide-Cosolvent

Molecular Dynamics Simulation Investigation of the Solubilit...

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International Multidisciplinary Conference on Computer and Energy Science (SpliTech)

作者： Junying Wang Hui Jin State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an China

ISBN: (数字)9789532901351

ISBN: (纸本)9798350390797

In this work, solubility parameters of the supercritical carbon dioxide (SC-CO2) system and the SC-CO2 adding cosolvent systems were calculated using molecular dynamics simulation. How temperature and pressure changes affected the solubility parameter were studied by molecular dynamics simulation. In addition, the mechanism of interaction between cosolvent and SC-CO2 was investigated. It was discovered that the SC-CO2 solubility parameter rose with rising pressure at constant temperature and fell with rising temperature at constant pressure. Additionally, it is obvious that increasing the solubility parameter of the SC-CO2 system as a whole can be achieved by adding a specific quantity of cosolvent. The solubility parameter of the SC-CO2-cosolvent system increased with increasing cosolvent content. The addition of cosolvent to improve the solubility parameter works by increasing the combined system's polar strength. The hydrogen bonding interaction energy has the greatest impact on the increase of solubility parameter.

关键词： Ethanol Hydrogen Carbon dioxide Bonding Carbon

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Multi-objective optimization of a novel gas-liquid cylindrical cyclone based on response surface methodology

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Chemical engineering Research and Design 2024年 212卷 1-13页

作者： Wang, Siqi Jiang, Minghu Zhang, Shuang Yu, Shiqi Lu, Mengmei Zhao, Lixin School of Mechanical Science and Engineering Northeast Petroleum University Heilongjiang Daqing163318 China Heilongjiang Key Laboratory of Petroleum and Petrochemical Multiphase Treatment and Pollution Prevention Heilongjiang Daqing163318 China State Key Laboratory of Continental Shale Oil Heilongjiang Daqing163318 China

Currently, most major oilfields in China have reached a stage of high water content, where the extracted fluid is often accompanied by significant volumes of associated gas. This situation increases extraction costs and elevates safety risks. To address these challenges, this paper presents an innovative redesign of the traditional gas-liquid cylindrical cyclone (GLCC) by applying composite mechanics to improve the inner cone structure. The new design is tailored for conditions with high gas content and flow rates. Using response surface optimization, the optimal structural parameters for the separator were identified: an inlet area of 881 mm2, a column diameter of 110 mm, and an inner cone height of 189 mm. Furthermore, the study integrates numerical simulation with experimental research to compare and analyze the flow characteristics and separation performance of the GLCC before and after optimization. The results demonstrate that the optimized GLCC achieves a separation efficiency of 93.2 %, an improvement of 21.2 percentage points over the initial design, with a maximum pressure loss of 0.0621 MPa. The experimental findings and numerical simulations show strong agreement, confirming the efficacy of the new design. © 2024 Institution of Chemical Engineers

关键词： Cyclone separators

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Research on the THMC Coupling Model for Enhanced Geothermal Systems Based on the Framework of EDFM 29th

Research on the THMC Coupling Model for Enhanced Geothermal ...

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29th International Conference on Computational and Experimental engineering and Sciences, ICCES 2023

作者： Zhang, Weitao Han, Dongxu Jiao, Kaituo Chen, Yujie Yuan, Qing Gong, Liang Yu, Bo Qingdao266580 China Beijing Key Laboratory of Pipeline Critical Technology and Equipment for Deepwater Oil and Gas Development School of Mechanical Engineering Beijing Institute of Petrochemical Technology Beijing102617 China State Key Laboratory of Multiphase Flow in Power Engineering School of Chemical Engineering and Technology Xi’an Jiaotong University Xi’an710049 China

ISBN: (纸本)9783031429866

The Enhanced Geothermal System (EGS) involves a complex thermo-hydro-mechanical-chemical (THMC) coupling process during long-term heat extraction. However, many models used to solve fractured reservoir problems are computationally time-consuming, especially when dealing with reservoir-scale engineering problems. To address this challenge, this paper proposes a novel THMC coupling model that solves the governing equations using a unified FVM framework based on the embedded discrete fracture model (EDFM). The accuracy of the model is confirmed by comparing the THC coupling and displacement (M) results with the Fully Resolved Solution Method (FRSM) from MRST software and COMSOL, respectively. Moreover, the model developed is utilized to simulate and analyze the spatiotemporal behavior of pressure, temperature, concentration, and mechanical deformation in EGS. The results suggest that the model is appropriate for effectively assessing the long-term production performance of EGS. © 2024, The Author(s), under exclusive license to Springer Nature Switzerland AG.

关键词： Finite volume method

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Electrocatalytic Cleavage of C-C Bonds in Lignin Models Using Nonmetallic Catalysts at Ambient Conditions

Chem and Bio Engineering

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Chem and Bio engineering 2024年第4期1卷 357-365页

作者： Liu, Guangyong Zhai, Ziqi Lu, Yumiao Lu, JunFeng Wang, Yanlei Liang, Shijing He, Hongyan Jiang, Lilong National Engineering Research Center of Chemical Fertilizer Catalyst Fuzhou University Fujian Fuzhou350002 China CAS Key Laboratory of Green Process and Engineering State Key Laboratory of Multiphase Complex Systems Beijing Key Laboratory of Ionic Liquids Clean Process Institute of Process Engineering Chinese Academy of Sciences Beijing100190 China Longzihu New Energy Laboratory Zhengzhou Institute of Emerging Industrial Technology Zhengzhou450000 China

Lignin, characterized by its amorphous, heavily polymerized structure, is a primary natural source of aromatic compounds, yet its complex constitution poses considerable challenges in its transformation and utilization. Therefore, the selective cleavage of C-C bonds represents a critical and challenging step in lignin degradation, essential for the production of high-value aromatic compounds. In this study, we report a simple electrocatalytic approach for lignin valorization via C-C bond cleavage by developing a nonmetallic electrocatalyst of carbon-based materials. It is found that the hydrophilicity and hydrophobicity of the electrocatalyst have a significant effect on the degradation process. Under mild conditions, the hydrophilic carbon paper exhibits 100% substrate conversion, yielding 97% benzaldehyde and 96% quinone with ionic liquid electrolytes. The mechanism study shows that the carbon catalyst with higher surface defects favors electron transfer in the oxidative cleavage process of C-C bonds. These results signify a substantial advancement in lignin degradation, offering an environmentally friendly, metal-free electrochemical route. © 2024 The Authors. Co-published by Zhejiang University and American Chemical Society.

关键词： Quinone

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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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