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Facet effect on the reconstructed Cu-catalyzed electrochemical hydrogenation of 5-hydroxymethylfurfural(HMF) towards 2,5-bis(hydroxymethy)furan (BHMF)

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Journal of Energy Chemistry 2023年第9期84卷 101-111页

作者： Mengxia Li Tianxi Zheng dongfei lu Shiwei Dai Xin Chen Xinchen Pan Dibo Dong Rengui Weng Gang Xu Fanan Wang Fujian Provincial Key Laboratory of Advanced Materials Oriented Chemical Engineering College of Chemistry and Material ScienceFujian Normal UniversityFuzhou 350007FujianChina Fujian Provincial Key Laboratory of Polymer Materials College of Chemistry and Materials ScienceFujian Normal UniversityFuzhou 350007FujianChina Fujian Eco-materials Engineering Research Center School of Ecological Environment and Urban ConstructionFujian University of TechnologyFuzhou 350118FujianChina Institute of Smart Marine and Engineering Fujian University of TechnologyFuzhou 350118FujianChina

The electrochemical hydrogenation of HMF to BHMF is an elegant alternative to the conventio nal thermocatalytic route for the production of high-value-added chemicals from biomass *** virtue of the wide potential window with promising Faradic efficiency(FE) towards BHMF,Cu-based electrode has been in the center of ***,its structure-activity relationship remains ambiguous and its intrinsic catalytic activity is still *** this work,we develop a two-step oxidation-reduction strategy to reconstruct the surface atom arrangement of the Cu foam(CF).By combination of multiple quasi-situ/in-situ techniques and density functional theory(DFT) calculation,the critical factor that governs the reaction is demonstrated to be facet effect of the metallic Cu crystal:Cu(110) facet accounts for the most favorable surface with enhanced chemisorption with reactants and selective production of BHMF,while Cu(100) facet might trigger the accumulation of the by-product 5,5'-bis(hydroxy methy)hydrofurion(BHH).With the optimized composition of the facets on the reconstructed Cu(OH)_(2)-ER/CF,the performance could be noticeably enhanced with a BHMF FE of 92.3% and HMF conversion of 98.5% at a potential of -0.15 V versus reversible hydrogen electrode(***) in 0.1 M KOH *** work sheds light on the incomplete mechanistic puzzle for Cu-catalyzed electrochemical hydrogenation of HMF to BHMF,and provides a theoretical foundation for further precise design of highly efficient catalytic electrodes.

关键词： Electrochemical hydrogenation Biomass conversion 5-hydroxymethylfurfural Cu electrode Facet effect

一例钙金属-有机骨架的合成及其结构与性质分析

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华侨大学学报(自然科学版) 2024年第5期45卷 603-609页

作者：王伟娟黄丽丽林知秋卢冬飞史荣会刘耀洪俊明华侨大学化工学院福建理工大学生态环境与城市建设学院福建省恒申化工科技有限公司

通过溶剂热合成法，获得一例钙金属-有机骨架[Ca2（CH3COO）3（HCOO）],其中，甲酸配体由溶剂N,N-二甲基甲酰胺原位分解生成。利用X-射线单晶衍射、傅里叶变换红外光谱、热重分析和荧光分光光度法，对[Ca2（CH3COO）3（HCOO）]晶体结构... 详细信息

通过溶剂热合成法，获得一例钙金属-有机骨架[Ca2（CH3COO）3（HCOO）],其中，甲酸配体由溶剂N,N-二甲基甲酰胺原位分解生成。利用X-射线单晶衍射、傅里叶变换红外光谱、热重分析和荧光分光光度法，对[Ca2（CH3COO）3（HCOO）]晶体结构和性质进行分析与表征。结果表明：该化合物属于三斜晶系，p1空间群，晶胞参数为a=0.671 86（6） nm,b=0.975 79（7） nm,c=0.984 60（9） nm,V=0.563 05（9） nm3,Z=1;Ca（Ⅱ）离子（8配位）之间通过共用乙酸上的羧基氧形成一维链，链的两侧由羧基氧与Ca（Ⅱ）离子（7配位）配位形成三明治的夹层，每个夹层不断重复与乙酸配体配位形成二维层，层与层之间通过甲酸配体的两个羧基氧分别与层中两种配位模式的Ca（Ⅱ）离子连接形成三维有机骨架；该化合物具有良好的稳定性，在紫外光下可观察到绿光。

关键词：钙金属-有机骨架溶剂热合成法晶体结构荧光性质

Influence of Additives on the Solvothermal Synthesis in the Formation of Zn-MOF_5

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Journal of Donghua University(English Edition) 2018年第6期35卷 491-494页

作者： LIN Xiaoying SU Ting ZHONG Qinhua SHI Ronghui LIUMinyi LIU Yamin lu dongfei Institute of Environmental Protection Fujian University of Technology College of Ecological Environment and Urban Construction Fujian University of Technology

The influences of additives of NH_3,HCl,KOH and CH_3OH on the solvothermal synthesis of the Zn-based metal-organic frameworks(Zn-MOF_5s)were *** X-ray diffraction(PXRD),thermal gravimetric analysis(TGA),Fourier translation infrared spectroscope(FT-IR),N_2adsorption/desorption at 77 K and CO_2sorption measurements were used to characterize the as-prepared Zn-MOF_*** experimental results showthat additives of NH_3,CH_3OH,HCl and KOH in the synthesis of the Zn-MOF_5s do not change the underlying topology,but they are extremely sensitive to the pore textural properties,thus changing the CO_2adsorption *** would lower the pore width and the surface area,and then lower the CO_2adsorption capacity of Zn-MOF_5s.

关键词： Zn-MOF5s additives influence CO2 adsorption capacity nanocrystal

四氯合镉酸正十一烷铵的合成、晶体结构及低温热容

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化学学报 2012年第7期70卷 889-896页

作者：卢冬飞邸友莹窦建民 f山东省化学储能与新型电池技术重点实验室聊城大学化学化工学院聊城252059

合成了四氯合镉酸正十一烷铵配合物(C11H23NH3)2CdCl4(s)[简写:C11Cd(s)].用X射线单晶衍射技术、化学分析和元素分析确定其晶体结构和化学组成.利用其晶体学数据计算出晶格能为:UPOT=908.18 kJ·mol-1.利用精密自动绝热热量计测定了它... 详细信息

合成了四氯合镉酸正十一烷铵配合物(C11H23NH3)2CdCl4(s)[简写:C11Cd(s)].用X射线单晶衍射技术、化学分析和元素分析确定其晶体结构和化学组成.利用其晶体学数据计算出晶格能为:UPOT=908.18 kJ·mol-1.利用精密自动绝热热量计测定了它在78～395 K温区的低温热容,结果表明,该配合物在此温区出现两次连续的固-固相转变,计算出两次相变的峰温、摩尔焓及摩尔熵分别为:Ttrs,1=(321.88±0.07)K,ΔtrsHm,1=(37.59±0.17)kJ·mol-1,ΔtrsSm,1=(117.24±0.12)J·K-1·mol-1,Ttrs,2=(323.81±0.30)K,ΔtrsHm,2=(12.42±0.02)kJ·mol-1和ΔtrsSm,2=(38.36±0.09)J·K-1·mol-1.用最小二乘法将实验摩尔热容对温度进行拟合,得到热容随温度变化的多项式方程.用此方程进行数值积分,得到此温区每隔5 K的舒平热容值和相对于298.15 K时的热力学函数值.

关键词：四氯合镉酸正十一烷铵晶体结构晶格能低温热容固固相转变热力学函数

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机器学习势及其在分子模拟中的应用综述

化工学报 2024年第4期75卷 1241-1255页

作者：刘东飞张帆刘铮卢滇楠清华大学化学工程系北京100084

分子动力学模拟已经成为化工过程和技术研发的重要工具,但经典分子动力学模拟的精度不足和从头计算分子动力学模拟的高昂计算成本,制约了分子模拟技术的广泛应用。机器学习技术的出现和发展使得基于机器学习势的分子模拟快速发展起来,... 详细信息

分子动力学模拟已经成为化工过程和技术研发的重要工具,但经典分子动力学模拟的精度不足和从头计算分子动力学模拟的高昂计算成本,制约了分子模拟技术的广泛应用。机器学习技术的出现和发展使得基于机器学习势的分子模拟快速发展起来,该方法兼具速度快与准确性高的优势,将极大地加速分子模拟技术在化工中的应用。首先回顾了机器学习势的发展历程,给出了构建机器学习势模型的原则,介绍了数据集构建、模型训练和模型迁移与应用等,分析了不同类型的机器学习势的特点和局限性,最后对机器学习势的应用前景进行了展望。

关键词：机器学习势分子模拟计算化学热力学

维普期刊数据库博看期刊

1-取代氨基甲酰基-2-硝基亚氨基咪唑烷的合成

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化学通报 2006年第2期69卷 133-135页

作者：鲁东飞刘尚钟马影王敏中国农业大学应用化学系北京100094

为了寻求开发新的烟碱类杀虫剂,设计、合成了中间体α_氰基异氰酸酯,然后同2_硝基亚氨基咪唑烷缩合制得6个新咪唑烷衍生化合物。同时从硫脲开始,合成了含α_异丙基对氯苯基的双取代硝基胍。经过初步生物活性测定,所有新化合物具有一定... 详细信息

为了寻求开发新的烟碱类杀虫剂,设计、合成了中间体α_氰基异氰酸酯,然后同2_硝基亚氨基咪唑烷缩合制得6个新咪唑烷衍生化合物。同时从硫脲开始,合成了含α_异丙基对氯苯基的双取代硝基胍。经过初步生物活性测定,所有新化合物具有一定的除草杀虫活性,其中化合物6对马唐的苗后抑制达到61%。

关键词：合成烟碱类杀虫剂生物活性 1-取代氨基甲酰基-2-硝基亚氨基咪唑烷

Light touch in quantum:an interview with *** Haroche

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Advanced Photonics 2024年第1期6卷 10-16页

作者： Chao-Yang lu CAS Centre for Excellence in Quantum Information and Quantum Physics HefeiChina NYU Shanghai NYU-ECNU Institute of PhysicsShanghaiChina University of Science and Technology of China Department of Modern PhysicsShanghaiChina

lu:Hello,***,nice to see you again!Let us start the *** 2012,you and David Wineland won the Nobel Prize in *** you describe your work in simple terms to a general audience?And can you tell us how you were originally interested in this field and got into this study?Haroche:Maybe I should start with the second part of the question.I got interested in atomic physics when I was a student atÉcole Normale Supérieure(ENS)in Paris in the 1960s.

关键词： quantum interview Serge

High-efficiency prediction method for helicopter global/ground noise based on near-field acoustic holography

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Chinese Journal of Aeronautics 2024年第7期37卷 271-284页

作者： Mengxue SHAO Yang lu Xice XU Jiaxin lu National Key Laboratory of Helicopter Aeromechanics Nanjing University of Aeronautics and AstronauticsNanjing 210016China

Noise reduction program design is an effective approach that relies on efficient noise prediction for reducing ground noise during *** existing noise prediction methods have the limitations of being computationally expensive or only applicable to *** this paper,a High-Efficiency Prediction Method(HEPM)for helicopter global/ground noise based on near-field acoustic holography is *** HEPM can predict the global noise based on acoustic modal analysis and has the advantages of high prediction accuracy and low time *** process is given as follows:firstly,the rotor noise on the holographic surface in the specified flight is obtained by simulations or ***,the global noise model,which maps time-domain noise to acoustic modes,is established based on near-field acoustic holography and Fourier acoustic analysis ***,combined with acoustic modal amplitude,the model established enables efficiently predicting the global/ground noise in the corresponding flight *** verify the accuracy of the prediction method,a simulation study is conducted in hovering and forward flight states using a model helicopter with a 2-meter rotor and Rotor Body Interaction(ROBIN)*** comparison of HEPM with numerical results shows that the average prediction errors of the global and ground noise are less than 0.3 dB and 0.2 dB,*** a region containing 100000 observers,the computation time of the HEPM is only one-fifth of that of the acoustic hemisphere method,demonstrating the rapidity of the proposed method.

关键词： Helicopter Rotor noise prediction Noise abatement procedure design Acoustic modal analysis Near-field acoustic holography

Optical grade (Gd_(0.95-x)lu_(x)Eu_(0.05))_(3)Al_(5)O_(12) ceramics with near-zero optical loss: Effects of lu^(3+) doping on structural feature, microstructure evolution, and far-red luminescence

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Journal of Advanced Ceramics 2024年第1期13卷 113-123页

作者： Zhigang Sun Ji-Guang Li Huiyu Qian Yoshio Sakka Tohru SSuzuki Bin lu School of Materials Science and Chemical Engineering Ningbo UniversityNingbo 315211China Research Center for Electronic and Optical Materials National Institute for Materials ScienceIbaraki 305-0044Japan Key Laboratory of Photoelectric Detection Materials and Devices of Zhejiang Province Ningbo 315211China

A chemical co-precipitation strategy was employed to synthesize a series of(Gd_(0.95−x)lu_(x)Eu_(0.05))_(3)Al_(5)O_(12)(x=0.1−0.95)powder phosphors,followed by vacuum sintering to achieve transparent garnet ceramic *** density functional theory indicated lu_(3)Al_(5)O_(12) was formed in priority compared with Gd_(3)Al_(5)O_(12) during solid-phase *** high-temperature sintering,the lu^(3+)substitution for Gd^(3+)suppressed point mass diffusion leading to a smaller grain *** in-line transmittances of bulk specimens with x=0.1,0.3,0.5,0.7,and 0.95 nm were~83.5%,80.1%,68.8%,73.7%,and 82.2%at 710 nm(Eu^(3+)emission center),respectively,among which the sample of x=0.1 exhibited the optical grade with near-zero optical loss in agreement with the defect-free single crystal(~100%of the theoretical transmittance).The resulting particle and ceramic materials both presented characteristic Eu^(3+)emission arising from 5D0→7FJ(J=1−4)transition,where the dominant far-red emission at~710 nm arising from ^(5)D_(0)→^(7)F_(4) transition overlapped with the absorption of phytochrome(PFR).The photoluminescence excitation and photoluminescence intensities of(Gd_(0.95−x)lu_(x)Eu_(0.05))_(3)Al_(5)O_(12) powders and ceramics generally increased at a higher Gd^(3+)/lu^(3+)***^(3+)dopants delayed the fluorescence lifetime while the bulk samples had shorter lifetime compared to the particle *** transparent(Gd_(0.85)lu_(0.1)Eu_(0.05))3Al_(5)O_(12) ceramic phosphor exhibited good thermal stability with a high thermal quenching temperature above 533 *** designed ceramic phosphor-converted light-emitting diode had a saturation injection current of 435 mA and a current-dependent color rendering *** importantly,our report marked the developmental stage of transparent ceramic materials towards zero optical loss.

关键词： transparent ceramics garnet phosphors light-emitting diode(LED) optical properties Gibbs free energy