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Journal of Energy Chemistry 2025年第1期100卷 612-620页

作者： Weiwei Yu Xinbao Zhang Hongyu Chen Yanan Wang Shaoguo Li Fucun Chen Zhenni Liu Xiujie Li Xiangxue Zhu State Key Laboratory of Catalysis Dalian Institute of Chemical Physics Chinese Academy of Sciences

Selective hydrogenation of furfural to furfuryl alcohol is a great challenge in the hydrogenation field due to thermodynamic preference for hydrogenation of C=C over C=***,a novel Al2O3/C-u hybrid catalyst,composed of N-modified dendritic carbon networks supporting Al2O3nanoparticles,was successfully prepared via carbonizing the freeze-dried gel from spontaneous cross-linking of alginate,Al3+and *** obtained carbon-supported Al2O3hybrid catalyst has a high ratio （31%） of Al species in pentahedral-coordinated *** introduction of urea enhances the surface N content,the ratio of pyrrolic N,and specific surface area of catalyst,leading to improved adsorption capacity of C=O and the accessibility of active *** the furfural hydrogenation reaction with isopropyl alcohol as hydrogen donor,Al2O3/C-u catalyst achieved a 90%conversion of furfural with 98.0% selectivity to furfuryl alcohol,outperforming that of commercial γ-***,Al2O3/C-u demonstrates excellent catalytic stability in the recycling tests attributed to the synergistic effect of abundant weak Lewis acid sites and the anchoring effect of the carbon network on *** work provides an innovative and facile strategy for fabrication of carbon-supported Al2O3hybrid catalysts with rich AlVspecies,serving as a high selective hydrogenation catalyst through MPV reaction route.

关键词： Selective hydrogenation Furfural Furfuryl alcohol Cross-linking Carbon supported Al 2 O 3 MPV route

THERMALLY STABLE POLYMERS CONTAINING 1,3,4-OXADIAZOLE UNITS OBTAINED FROM HUISGEN REACTION

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Chinese Journal of Polymer Science 2012年第1期30卷 36-44页

作者： Y.Mansoori G.Barghian B.Koohi-Zargar Gh.Imanzadeh M.Zamanloo Department of Applied Chemistry College of Science University of Mohaghegh ArdabiliArdabil 56199-11367Iran

Thermally stable polymers containing 1,3,4-oxadiazole units have been synthesized through Huisgen reaction of the aromatic/aliphatic bis-tetrazole compounds with the aromatic/aliphatic bis-acid chlorides in pyridine as *** obtained polymers are insoluble or slightly soluble even in polar aprotic solvents such as DMSO and *** high inherent viscosity values（0.61-1.33 dL/g,in 0.125%H_2SO_4 at 25℃） were observed for these *** analyses of the polymers using DSC and TGA techniques showed that the polymers have improved thermal *** glass transition temperature has not been observed in the fully aromatic polymers,but the polymers obtained from 5-[6-（1H-tetrazol -5-yl）hexyl]-lH-tetrazole（Ⅳ） showed very clear T_g.A model reaction was also investigated and the resulting bis-1,3,4-oxadiazole compound was characterized by conventional spectroscopy methods.

关键词： 1 3 4-Oxadiazole Thermally stable polymers Bis-tetrazole Huisgen reaction

(Parallel) kinetic resolution of 3,3-disubstituted indolines via organocatalyzed reactions with azodicarboxylates

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Science China Chemistry 2024年第3期67卷 973-980页

作者： Qianwen Jiang Dekun Zhang Mengyao Tang Hua Liu Xiaoyu Yang School of Physical Science and Technology ShanghaiTech UniversityShanghai 201210China

A novel kinetic resolution(KR) method has been developed for 3,3-disubstituted indolines, whose catalytic asymmetric synthesis remains a significant challenge in organic synthesis. The key to the success of this KR protocol lies in the utilization of chiral phosphoric acid-catalyzed triazane formation reaction with azodicarboxylates, which enables the enantioselective synthesis of various substituted indolines bearing C3-quaternary stereocenters with good to high enantioselectivities(with sfactors up to 70). Moreover, an intriguing parallel kinetic resolution(PKR) has been developed by combining triazane formation and dehydrogenation reactions using different azodicarboxylates. Experimental studies have provided insight into the mechanism of this PKR reaction, demonstrating stereoselectivity in both triazane formation and dehydrogenation steps, favoring the opposite enantiomers. The large-scale synthesis and diverse derivatizations of the products, particularly the imine groupcontaining 3H-indoles, demonstrate the value of these(P)KR methods.

关键词： asymmetric organocatalysis kinetic resolution 3 3-disubstituted indolines azodicarboxylate triazanes

Mechanism and kinetics study on the ozonolysis reaction of 2,3,7,8-TCDD in the atmosphere

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Journal of Environmental Sciences 2014年第1期26卷 181-188页

作者： Jing Bai Xiaomin Sun Chenxi Zhang Chen Gong Jingtian Hu Jianghua Zhang Environment Research Institute Shandong University School of Management Shandong University

The ozonolysis of 2,3,7,8-tetra-chlorodibenzo-p-dioxin （2,3,7,8-TCDD） is an efficient degradation way in the atmosphere. The ozonolysis process and possible reactions path of Criegee Intermediates with NO and H2O are introduced in detail at the method of MPWB1K/6-31＋G（d,p）//MPWB1K/6- 311＋G（3df,2p） level. In ozonolysis, H2O is an important source of OH radical formation and initiated the subsequent degradation reaction. The Rice-Ramsperger-Kassel-Marcus （RRKM） theory was applied to calculate rate constants with the temperature ranging from 200 to 600 K. The rate constant of reaction between 2,3,7,8-TCDD and 03 is 4.80 × 10^-20 cm3/（***） at 298 K and 760 Tort. The atmospheric lifetime of the reaction species was estimated according to rate constants, which is helpful for the atmospheric model study on the degradation and risk assessment of dioxin.

关键词： ozonolysis reaction of 2 3 7 8-TCDD chemical mechanism and kinetics study rate constants atmospheric lifetime

Robustness self-testing of states and measurements in the prepare-and-measure scenario with 3 → 1 random access code

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Chinese Physics B 2019年第7期28卷 144-151页

作者： Shi-Hui Wei Fen-Zhuo Guo Xin-Hui Li Qiao-Yan Wen State Key Laboratory of Networking and Switching Technology Beijing University of Posts and Telecommunications Beijing 100876 China School of Science Beijing University of Posts and Telecommunications Beijing 100876 China

Recently, Tavakoli et *** a self-testing scheme in the prepare-and-measure scenario, showing that self-testing is not necessarily based on entanglement and violation of a Bell inequality [***.A 98 062307(2018)].They realized the self-testing of preparations and measurements in an N → 1(N ≥ 2) random access code(RAC), and provided robustness bounds in a 2 → 1 *** all N → 1 RACs with shared randomness are combinations of 2 → 1 and 3 → 1 RACs, the3 → 1 RAC is just as important as the 2 → 1 *** this paper, we find a set of preparations and measurements in the3 → 1 RAC, and use them to complete the robustness self-testing analysis in the prepare-and-measure *** method is robust to small but inevitable experimental errors.

关键词： robustness self-testing prepare-and-measure scenario 3 → 1 random access code

Anisotropy of Thermal-expansion for β-Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine： Quantum Chemistry Calculation and Molecular Dynamics Simulation

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Chinese Journal of Chemical Physics 2014年第1期27卷 57-62,I0003页

作者：钱文张朝阳舒远杰熊鹰宗和厚张伟斌中国工程物理研究院化工材料研究所绵阳621900

Molecular dynamics simulations on octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine （HMX） at 303-383 K and atmospheric pressure are carried out under NPT ensemble and COMPASS force field, the equilibrium structures at elevated temperatures were obtained and showed that the stacking style of molecules don＇t change. The coefficient of thermal expansion （CTE） values were calculated by linear fitting method. The results show that the CTE values are close to the experimental results and show anisotropy. The total energies of HMX cells with separately increasing expansion rates （100%-105%） along each crystallographic axis was calculated by periodic density functional theory method, the results of the energy change rates are anisotropic, and the correlation equations of energy change-CTE values are established. Thus the hypostasis of the anisotropy of HMX crystal＇s thermal expansion, the determinate molecular packing style, is elucidated.

关键词： Octahydro-1 3 5 7-tetranitro-1 3 5 7-tetrazocine Molecular dynamics simula-tion Thermal expansion Anisotropy Density functional theory

CYCLIC OXIDATION OF Ni-La_2O_3 COMPOSITE COATINGS ELECTRODEPOSITED ON NICKEL AND Fe26Cr STAINLESS STEEL

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中国有色金属学会会刊：英文版 1997年第3期7卷 15-21页

作者： Peng, Xiao Li, Tiefan Wu, Weitao Inst of Corrosion and Protection of Metals Shenyang China

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关键词： nickel Fe26Cr stainless steel cyclic oxidation electrodeposited Ni La 2O 3 composite film

POLYAMIDES WITH PENDANT 1,3,4-OXADIAZOLE AND PYRIDINE MOIETIES

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Chinese Journal of Polymer Science 2012年第1期30卷 112-121页

作者： Yagoub Mansoori Behzad Koohi-Zargar Hemayat Shekaari Mohammad Reza Zamanloo Gholam Hassan Imanzadeh Department of Applied Chemistry College of Science University of Mohaghegh ArdabiliArdabil56199-11367Iran

A novel aromatic diamine,2-（5-（3,5-diaminophenyl）-l,3,4-oxadiazole-2-yl）pyridine（POBD）,containing a pyridine ring and a 1,3,4-oxadiazole moiety,was *** was used in a polycondensation with various aromatic and aliphatic diacid chlorides to generate a series of new aromatic polyamides with pendant 1,3,4-oxadiazole *** prepared polyamides were characterized by IR,elemental analysis and through the synthesis of model *** properties of the synthesized polyamides have been studied by DSC,TGA and inherent viscosity measurements. Relatively high inherent viscosity values（0.76-1.62 dL/g,in 0.125%H_2SO_4 at 25℃） were observed for these compounds. Number average molecular weight（M_n） of the polymers was measured by vapor phase osmometry（VPO）.The introduction of bulky side chains in the structure of aromatic polyamides led to increased solubility of these polymers in common polar and aprotic solvents,such as DMF,DMSO,NMP and DMAc,which allowed thin films to be cast from polymer solutions. The highest molecular weight（M_n = 51190） was observed for polymer（DC）,which was prepared from pyridine-2,6-dichlorocarbonyl.

关键词： Polyamide 1 3 4-Oxadiazole Inherent viscosity Vapor phase osmometry Polycondensation

Theoretical Study on Destruction Mechanism of 2,3,7,8-TCDD by O3 and NO3

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Chinese Journal of Chemical Physics 2010年第3期23卷 303-309,I0001页

作者：王智化温正城徐江荣周俊虎岑可法浙江大学能源清洁利用国家重点实验室杭州310027 杭州电子科技大学理学院杭州310018

In order to improve the destruction efficiency of dioxins and also for developing new dioxin control technology, the destruction mechanisms of 2,3,7,8-tetrachlorodihenzo-p-dioxin （2,3,7,8-TCDD） by O3 and NO3, were investigated employing quantum chemical calculations. For involved reactions, the microcosmic reaction processes were analyzed and depicted in detail based on geometry optimizations made by the B3LYP/6-31G（d） method. At the same time, the reaction activation energies were also calculated at the MP2/6- 311G（d,p）//B3LYP/6-31G（d） level. Configuration analysis indicated that 2,3,7,8-TCDD could be destroyed by 03 and NO3 in two different ways. The destruction of 2,3,7,8-TCDD by 03 proceeded via the addition of 03 and the cleavage of C=C while the destruction of 2,3,7,8-TCDD by NO3 proceeded via the substitution of chlorine by NO3. Calculated results show that, the activation energy of the destruction reaction of 2,3,7,8-TCDD by NO3 （267.48 kJ/mol） is much larger than that of the destruction reaction of 2,3,7,8-TCDD by O3 （51.20 kJ/mol）. This indicated that the destruction of 2,3,7,8-TCDD by 03 is much more efficient than that of 2,3,7,8-TCDD by NO3. The reason why the activation energy for the destruction reaction of 2,3,7,8-TCDD by NO3 is so large, is also discussed.

关键词： Ozone Dioxin 2 3 7 8-tetrachlorodihenzo-p-dioxin Quantum chemistry Destruction mechanism

Surface Carbonization of Mo La_2O_3 Cathode

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中国有色金属学会会刊：英文版 1999年第3期9卷 442-445页

作者： Nie Zuoren(聂祚仁), Zuo Tieyong(左铁镛), Zhou Meiling(周美玲), Liu Danmin(刘丹敏), Wang Jinshu(王金淑) School of Materials Science and Engineering, Beijing Polytechnic University, Beijing 100022, P.R. China Beijing Polytech Univ Sch Mat Sci & Engn Beijing 100022 Peoples R China

The carbonized structures of Mo La 2O 3 cathode specimens have been investigated by means of FESEM and XRD, respectively. The substructure of carbonized layer in the Mo La 2O 3 cathode has been found for the first time. The results showed that the carbonized layer with uniform Mo 2C was helpful to emission, while the demixing carbonized layer with a compact MoC outside layer was harmful to emission. The uniform Mo 2C layer consists of coarse particles with lots of grain boundary crevices as well as holes arranging perpendicular to the wire axle and up to surface, which was beneficial to the migration of activated rare earth in activation and operating.

关键词： microstructure cathodes Mo La 2O 3 carbonization emissionDocument code:A