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Effect of alkyl nitrite decomposition on catalytic performance of CO coupling reaction over supported

Zhenhua LI, Weihan WANG, Dongxue YIN, Jing LV, Xinbin MA

《化学科学与工程前沿（英文）》 2012年 第6卷 第4期   页码 410-414 doi: 10.1007/s11705-012-1213-5

摘要： The syntheses of dimethyl oxalate (DMO) and diethyl oxalate (DEO) by CO coupling reaction in gaseous phase were investigated in a fixed bed reactor over Pd-Fe/Al O catalyst. The catalytic performance was characterized by CO conversion, space-time yield (STY) and selectivity of DMO (or DEO). The results showed that over Pd-Fe/Al O catalyst, the STY of DMO was higher than that of DEO under the same reaction conditions. The optimum reaction temperatures for synthesizing DMO and DEO were 403 K and 393 K, respectively, at the molar ratio 1 ∶ 1 of alkyl nitrite to CO. The difference in synthesizing DMO and DEO on the same catalyst was attributed to the decomposition performances of methyl nitrite (MN) and ethyl nitrite (EN), as density functional theory (DFT) calculation showed that EN decomposed more easily than MN.

关键词： palladium     CO coupling     dialkyl oxalate     alkyl nitrite     decomposition    

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functionalized cellulose based Pd nanoparticles: An efficient and ecofriendly catalyst for the Suzuki cross-couplingreaction

Peibo Hu,Yahao Dong,Xiaotian Wu,Yuping Wei

《化学科学与工程前沿（英文）》 2016年 第10卷 第3期   页码 389-395 doi: 10.1007/s11705-016-1575-1

摘要： A palladium catalyst supported on 2-aminopyridine functionalized cellulose was synthesized and fully characterized by inductively coupled plasma atomic emission spectroscopy, transmission electron microscope, Fourier transform infrared spectroscopy, thermogravimetric analysis and X-ray photoelectron spectrometry. This catalyst can be applied in the Suzuki cross-coupling reaction of aryl halides with arylboronic acids in 50% ethanol to afford biaryls in?good yields, and easily recycled by simple filtration after reaction without the loss of metal Pd.

关键词： cellulose-supported     2-aminopyridine     palladium nanoparticles     ecofriendly catalyst     Suzuki cross-coupling reaction    

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Enhancing the aromatic selectivity of cyclohexane aromatization by CO2 coupling

《化学科学与工程前沿（英文）》 2023年 第17卷 第11期   页码 1801-1808 doi: 10.1007/s11705-023-2325-9

摘要： Improving the aromatic selectivity in the alkane aromatization process is of great importance for its practical utilization but challenge to make because the high H/C ratio of alkanes would lead to a serious hydrogen transfer process and a large amount of light alkanes. Herein, CO2 is introduced into the cyclohexane conversion process on the HZSM-5 zeolite, which can improve the aromatic selectivity. By optimizing the reaction conditions, an improved aromatic (benzene, toluene, xylene, and C9+) selectivity of 48.2% can be obtained at the conditions of 2.7 MPa (CO2), 450 °C, and 1.7 h−1, which is better than that without CO2 (aromatic selectivity = 43.2%). In situ transmission Fourier transform infrared spectroscopy spectra illustrate that many oxygenated chemical intermediates (e.g., carboxylic acid, anhydride, unsaturated aldehydes/ketones or ketene) would be formed during the cyclohexane conversion process in the presence of CO2. 13C isotope labeling experimental results demonstrate that CO2 can enter into the aromatics through the formation of oxygenated chemical intermediates and thereby improve the aromatic selectivity. This study may open a green, economic, and promising way to improve the aromatic selectivity for alkane aromatization process.

关键词： aromatics     carbon dioxide     aromatization     coupling reaction     ZSM-5 zeolite    

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Numerical modeling of mass transfer processes coupling with reaction for the design of the ozone oxidation

Hong Li, Fang Yi, Xingang Li, Xin Gao

《化学科学与工程前沿（英文）》 2021年 第15卷 第3期   页码 602-614 doi: 10.1007/s11705-020-1963-4

摘要： A computational model for an ozone oxidation column reactor used in dyeing wastewater treatment is proposed to represent, simulate, and predict the ozone bubble process. Considering the hydrodynamics, mass transfer, and ozone oxidation reaction, coupling modeling can more realistically calculate the ozone oxidation bubble process than the splitting methods proposed in previous research. The modeling is validated and shows great consistency with experimental data. The verified model is used to analyze the effect of operating conditions, such as the initial gas velocity and the ozone concentration, and structural conditions, such as multiple gas inlets. The ozone consumption is influenced by the gas velocity and the initial ozone concentration. The ozone’s utilization decreases with the increasing gas velocity while nearly the same at different initial ozone concentrations. Simulation results can be used in guiding the practical operation of dyeing wastewater treatment and in other ozonation systems with known rate constants in wastewater treatment.

关键词： ozone     wastewater treatment     numerical simulation     mass transfer    

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Pd/Fe3O4 supported on bio-waste derived cellulosic-carbon as a nanocatalyst for C–C coupling and electrocatalytic

《化学科学与工程前沿（英文）》 2022年 第16卷 第10期   页码 1514-1525 doi: 10.1007/s11705-022-2158-y

摘要： The current work describes the synthesis of a new bio-waste derived cellulosic-carbon supported-palladium nanoparticles enriched magnetic nanocatalyst (Pd/Fe3O4@C) using a simple multi-step process under aerobic conditions. Under mild reaction conditions, the Pd/Fe3O4@C magnetic nanocatalyst demonstrated excellent catalytic activity in the Hiyama cross-coupling reaction for a variety of substrates. Also, the Pd/Fe3O4@C magnetic nanocatalyst exhibited excellent catalytic activity up to five recycles without significant catalytic activity loss in the Hiyama cross-coupling reaction. Also, we explored the use of Pd/Fe3O4@C magnetic nanocatalyst as an electrocatalyst for hydrogen evolution reaction. Interestingly, the Pd/Fe3O4@C magnetic nanocatalyst exhibited better electrochemical activity compared to bare carbon and magnetite (Fe3O4 nanoparticles) with an overpotential of 293 mV at a current density of 10 mA·cm–2.

关键词： bio-waste     cellulosic-carbon     Pd/Fe3O4     Hiyama cross-coupling     hydrogen evolution reaction     recyclability    

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Pd-Ni nanoparticles supported on titanium oxide as effective catalysts for Suzuki-Miyaura coupling reactions

Dongxu Han, Zhiguo Zhang, Zongbi Bao, Huabin Xing, Qilong Ren

《化学科学与工程前沿（英文）》 2018年 第12卷 第1期   页码 24-31 doi: 10.1007/s11705-017-1669-4

摘要： We have successfully prepared a series of Pd-Ni/TiO catalysts by a one-step impregnation-reduction method. Among these catalysts with different compositions of Ni and Pd, the one with the Ni:Pd ratio of 2.95 showed the best activity. Small monodispersed Pd-Ni bimetallic nanoparticles were loaded on the surface of titanium oxide nanopowder as confirmed with TEM and EDS mapping. The XPS analysis demonstrated that Pd exists as 31% Pd(II) species and 69% Pd(0) species and all nickel is Ni(II). The prepared Pd-Ni/TiO exhibited enhanced catalytic activity compared to an equal amount of Pd/TiO for Suzuki-Miyaura reactions together with excellent applicability and reusability.

关键词： Pd-Ni bimetallic nanoparticles     nanocatalysis     Suzuki-Miyaura reaction     titanium oxide    

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Microdamage study of granite under thermomechanical coupling based on the particle flow code

《结构与土木工程前沿（英文）》   页码 1413-1427 doi: 10.1007/s11709-023-0953-2

摘要： The thermomechanical coupling of rocks refers to the interaction between the mechanical and thermodynamic behaviors of rocks induced by temperature changes. The study of this coupling interaction is essential for understanding the mechanical and thermodynamic properties of the surrounding rocks in underground engineering. In this study, an improved temperature-dependent linear parallel bond model is introduced under the framework of a particle flow simulation. A series of numerical thermomechanical coupling tests are then conducted to calibrate the micro-parameters of the proposed model by considering the mechanical behavior of the rock under different thermomechanical loadings. Good agreement between the numerical results and experimental data are obtained, particularly in terms of the compression, tension, and elastic responses of granite. With this improved model, the thermodynamic response and underlying cracking behavior of a deep-buried tunnel under different thermal loading conditions are investigated and discussed in detail.

关键词： thermomechanical coupling effect     granite     improved linear parallel bond model     thermal property     particle flow code    

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Simulation of steel beam under ceiling jet based on a wind–fire–structure coupling model

《结构与土木工程前沿（英文）》 2023年 第17卷 第1期   页码 78-98 doi: 10.1007/s11709-022-0936-8

摘要： For localized fires, it is necessary to consider the thermal and mechanical responses of building elements subject to uneven heating under the influence of wind. In this paper, the thermomechanical phenomena experienced by a ceiling jet and I-beam in a structural fire were simulated. Instead of applying the concept of adiabatic surface temperature (AST) to achieve fluid–structure coupling, this paper proposes a new computational fluid dynamics–finite element method numerical simulation that combines wind, fire, thermal, and structural analyses. First, to analyze the velocity and temperature distributions, the results of the numerical model and experiment were compared in windless conditions, showing good agreement. Vortices were found in the local area formed by the upper and lower flanges of the I-beam and the web, generating a local high-temperature zone and enhancing the heat transfer of convection. In an incoming-flow scenario, the flame was blown askew significantly; the wall temperature was bimodally distributed in the axial direction. The first temperature peak was mainly caused by radiative heat transfer, while the second resulted from convective heat transfer. In terms of mechanical response, the yield strength degradation in the highest-temperature region in windless conditions was found to be significant, thus explaining the stress distribution of steel beams in the fire field. The mechanical response of the overall elements considering the incoming flows was essentially elastic.

关键词： CFD–FEM coupling     steel beam     wind     ceiling jet     numerical heat transfer    

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catalysts derived from zeolitic imidazolate framework@MXene composites for efficient oxidative self-coupling

《化学科学与工程前沿（英文）》 2023年 第18卷 第1期 doi: 10.1007/s11705-023-2378-9

摘要： In this study, we synthesize a catalyst comprising cobalt nanoparticles supported on MXene by pyrolyzing a composite in a N2 environment. Specifically, the composite comprises a bimetallic Zn/Co zeolitic imidazole framework grown in situ on the outer surface of MXene. The catalytic efficiency of the catalyst is tested for the self-coupling of 4-methoxybenzylamine to produce value-added imine, where atmospheric oxygen (1 atm) is used as the oxidant. Based on the results, the catalyst displayed impressive catalytic activity, achieving 95.4% yield of the desired imine at 383 K for 8 h. Furthermore, the catalyst showed recyclability and tolerance toward benzylamine substrates with various functional groups. The outstanding performance of the catalyst is primarily attributed to the synergetic catalytic effect between the cobalt nanoparticles and MXene support, while also benefiting from the three-dimensional porous structure. Additionally, a preliminary investigation of potential reaction mechanisms is conducted.

关键词： MXene     sacrificial template     oxidative self-coupling     Co nanoparticles     imine    

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Thermodynamic and economic analyses of a coal and biomass indirect coupling power generation system

Buqing YE, Rui ZHANG, Jin CAO, Bingquan SHI, Xun ZHOU, Dong LIU

《能源前沿（英文）》 2020年 第14卷 第3期   页码 590-606 doi: 10.1007/s11708-020-0809-6

摘要： The coal and biomass coupling power generation technology is considered as a promising technology for energy conservation and emission reduction. In this paper, a novel coal and biomass indirect coupling system is proposed based on the technology of biomass gasification and co-combustion of coal and gasification gas. For the sake of comparison, a coal and biomass direct coupling system is also introduced based on the technology of co-combustion of coal and biomass. The process of the direct and the indirect coupling system is simulated. The thermodynamic and economic performances of two systems are analyzed and compared. The simulation indicates that the thermodynamic performance of the indirect coupling system is slightly worse, but the economic performance is better than that of the direct coupling system. When the blending ratio of biomass is 20%, the energy and exergy efficiencies of the indirect coupling system are 42.70% and 41.14%, the internal rate of return (IRR) and discounted payback period (DPP) of the system are 25.68% and 8.56 years. The price fluctuation of fuels and products has a great influence on the economic performance of the indirect coupling system. The environmental impact analysis indicates that the indirect coupling system can inhibit the propagation of NO and reduce the environmental cost.

关键词： biomass     indirect coupling system     process simulation     thermodynamic analysis     economic analysis    

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Mild and highly regioselective synthesis of biaryl acids via Rh(I)-catalyzed cross-dehydrogenative coupling

Yun Liu, Youquan Zhu, Chaojun Li

《化学科学与工程前沿（英文）》 2018年 第12卷 第1期   页码 3-8 doi: 10.1007/s11705-017-1693-4

摘要： A mild and efficient synthesis for the biaryl acids via rhodium-catalyzed cross-dehydrogenative coupling reaction has been developed. This novel protocol with sodium chlorite as an oxidant featured many advantages such as mild reaction conditions, high regioselectivity, tolerance of various functional groups, and good to excellent yields.

关键词： biaryl acids     cross-dehydrogenative coupling     rhodium-catalyzed    

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Thermodynamic analysis of reaction pathways and equilibrium yields for catalytic pyrolysis of naphtha

《化学科学与工程前沿（英文）》 2022年 第16卷 第12期   页码 1700-1712 doi: 10.1007/s11705-022-2207-6

摘要： The chain length and hydrocarbon type significantly affect the production of light olefins during the catalytic pyrolysis of naphtha. Herein, for a better catalyst design and operation parameters optimization, the reaction pathways and equilibrium yields for the catalytic pyrolysis of C5–8 n/iso/cyclo-paraffins were analyzed thermodynamically. The results revealed that the thermodynamically favorable reaction pathways for n/iso-paraffins and cyclo-paraffins were the protolytic and hydrogen transfer cracking pathways, respectively. However, the formation of light paraffin severely limits the maximum selectivity toward light olefins. The dehydrogenation cracking pathway of n/iso-paraffins and the protolytic cracking pathway of cyclo-paraffins demonstrated significantly improved selectivity for light olefins. The results are thus useful as a direction for future catalyst improvements, facilitating superior reaction pathways to enhance light olefins. In addition, the equilibrium yield of light olefins increased with increasing the chain length, and the introduction of cyclo-paraffin inhibits the formation of light olefins. High temperatures and low pressures favor the formation of ethylene, and moderate temperatures and low pressures favor the formation of propylene. n-Hexane and cyclohexane mixtures gave maximum ethylene and propylene yield of approximately 49.90% and 55.77%, respectively. This work provides theoretical guidance for the development of superior catalysts and the selection of proper operation parameters for the catalytic pyrolysis of C5–8 n/iso/cyclo-paraffins from a thermodynamic point of view.

关键词： naphtha     catalytic pyrolysis     reaction pathway     equilibrium yield    

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Modeling of specific structure crystallization coupling with dissolution

Yuanhui JI, Hongliang QIAN, Chang LIU, Xiaohua LU, Xin FENG, Xiaoyan JI,

《化学科学与工程前沿（英文）》 2010年 第4卷 第1期   页码 52-56 doi: 10.1007/s11705-009-0301-7

摘要： In this paper, the research framework for specific structure crystallization modeling has been proposed in which four steps are required in order to investigate the rigorous crystallization modeling by thermodynamics. The first is the activity coefficient model of the solution, the second is Solid-Liquid equilibrium, the third and fourth are the dissolution and crystallization kinetics modeling, respectively. Our investigations show that the mechanisms of complex structure formation and microphase transition can be analyzed by combining the dissolution and crystallization kinetics modeling. Moreover, the formation mechanism of the porous KCl has been analyzed, which may provide a reference for the porous structure formation in the advanced material synthesis.

关键词： structure crystallization     activity coefficient     reference     KCl     dissolution    

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A novel structural modification to eliminate the early coupling between bending and torsional mode shapes

Nazim Abdul NARIMAN

《结构与土木工程前沿（英文）》 2017年 第11卷 第2期   页码 131-142 doi: 10.1007/s11709-016-0376-4

摘要： In this paper, a novel structural modification approach has been adopted to eliminate the early coupling between the bending and torsional mode shapes of vibrations for a cable stayed bridge model generated using ABAQUS software. Two lateral steel beams are added to the middle span of the structure. Frequency analysis is dedicated to obtain the natural frequencies of the first eight mode shapes of vibrations before and after the structural modification approach. Numerical simulations of wind excitations are conducted for the 3D model of the cable stayed bridge with duration of 30 s supporting on real data of a strong wind from the literature. Both vertical and torsional displacements are calculated at the mid span of the deck to analyze both the bending and the torsional stiffness of the system before and after the structural modification. The results of the frequency analysis after applying lateral steel beams declared a safer structure against vertical and torsional vibrations and rarely expected flutter wind speed. Furthermore, the coupling between the vertical and torsional mode shapes has been removed to larger natural frequencies magnitudes with a high factor of safety. The novel structural approach manifested great efficiency in increasing vertical and torsional stiffness of the structure.

关键词： aeroelastic instability     structural damping     flutter wind speed     bending stiffness     torsional stiffness    

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Study on System Coupling Interaction of Large-Scale Construction Companies Programme Contracting and

Feng Guo,Tian Huang

《工程管理前沿（英文）》 2015年 第2卷 第2期   页码 137-140 doi: 10.15302/J-FEM-2015022

摘要： Constant changes in the construction market have resulted in individual projects being challenged to meet the long-term growth needs of large construction companies. Change should be based on the construction of this new model project group, to achieve better interaction, and to allow for a more rapid enterprise development. This paper is based on the system coupling analysis of large-scale construction enterprises and construction projects. A clear system presents itself and forms the basis of the system construction, institutional change and mechanism of the path between base construction projects and business growth.

关键词： programme contracting     firm growth     coupling interaction     system     large construction companies    

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标题 作者 时间 类型 操作

Effect of alkyl nitrite decomposition on catalytic performance of CO coupling reaction over supported

Zhenhua LI, Weihan WANG, Dongxue YIN, Jing LV, Xinbin MA

期刊论文

functionalized cellulose based Pd nanoparticles: An efficient and ecofriendly catalyst for the Suzuki cross-couplingreaction

Peibo Hu,Yahao Dong,Xiaotian Wu,Yuping Wei

期刊论文

Enhancing the aromatic selectivity of cyclohexane aromatization by CO2 coupling

期刊论文

Numerical modeling of mass transfer processes coupling with reaction for the design of the ozone oxidation

Hong Li, Fang Yi, Xingang Li, Xin Gao

期刊论文

Pd/Fe3O4 supported on bio-waste derived cellulosic-carbon as a nanocatalyst for C–C coupling and electrocatalytic

期刊论文

Pd-Ni nanoparticles supported on titanium oxide as effective catalysts for Suzuki-Miyaura coupling reactions

Dongxu Han, Zhiguo Zhang, Zongbi Bao, Huabin Xing, Qilong Ren

期刊论文

Microdamage study of granite under thermomechanical coupling based on the particle flow code

期刊论文

Simulation of steel beam under ceiling jet based on a wind–fire–structure coupling model

期刊论文

catalysts derived from zeolitic imidazolate framework@MXene composites for efficient oxidative self-coupling

期刊论文

Thermodynamic and economic analyses of a coal and biomass indirect coupling power generation system

Buqing YE, Rui ZHANG, Jin CAO, Bingquan SHI, Xun ZHOU, Dong LIU

期刊论文

Mild and highly regioselective synthesis of biaryl acids via Rh(I)-catalyzed cross-dehydrogenative coupling

Yun Liu, Youquan Zhu, Chaojun Li

期刊论文

Thermodynamic analysis of reaction pathways and equilibrium yields for catalytic pyrolysis of naphtha

期刊论文

Modeling of specific structure crystallization coupling with dissolution

Yuanhui JI, Hongliang QIAN, Chang LIU, Xiaohua LU, Xin FENG, Xiaoyan JI,

期刊论文

A novel structural modification to eliminate the early coupling between bending and torsional mode shapes

Nazim Abdul NARIMAN

期刊论文

Study on System Coupling Interaction of Large-Scale Construction Companies Programme Contracting and

Feng Guo,Tian Huang

期刊论文