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First principles study of Fenton reaction catalyzed by FeOCl:reaction mechanism and location of active site

Rare Metals 2019年第8期38卷 783-792页

作者： xuan-xuan Ji Hai-Feng Wang Pei-Jun Hu Key Laboratory for Advanced Materials Research Institute of Industrial Catalysis and Centre for Computational Chemistry School of Chemical and Molecular Engineering East China University of Science and Technology Shanghai 200237 China School of Chemistry and Chemical Engineering The Queen’s University of Belfast Belfast BT9 5AZ UK

Fe-based solid catalysts in promoting Fenton reaction to generate ·OH radical has drawn much attention,and interestingly,FeOCl was reported to have superior activity compared with the traditional Fe2 O3 ***,the mechanism of Fenton reaction on FeOCl and the origin of high activity remain ***,by virtue of DFT+ U calculations,the H2 O2 decomposition and conversion mechanism on FeOCl(100)surface were systematically *** is found that on clean FeOCl(100)surface,the exposed[Fe^3+-Fe^3+]sites can hardly break O-O bond of H2 O2 into OH groups,but instead H2 O2 tends to dehydrogenate by the surface lattice O,resulting in a series of side reactions and final conversion into O2,while the left H atoms gradually saturate the surface lattice O and reduce Fe^3+ into Fe^2+.On fully H-covered FeOCl(100),H2O2 can efficiently dissociate at[Fe^2+-Fe^2+]sites into two OH,but OH binds with Fe^2+ so strongly that it cannot desorb as OH radical as easily as that on Fe^3+.Interestingly,FeOCl(100)tends to be partially protonated in the real acid solution,which,along with H2 O2 dehydrogenation,results in the formation of active unit [Fe^2+-Fe^3+].On[Fe^2+-Fe^3+]unit,H2 O2 can easily break its O-O bond and OH at Fe3+ can desorb as OH radical,while the other OH at Fe^2+ couples with the surface H into H2O and finish the catalytic *** comparison,Fe2 O3(012)cannot provide enough [Fe^2+-Fe^3+] active units due to the relative difficulty in H2 O2 dehydrogenation,which accounts for its inferior catalytic efficiency for Fenton reaction.

关键词： Fenton reaction FeOCl Density functional theory H2O2 Active site

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Light-Driven Dinitrogen Activation with Transition Metal Complexes:Mechanisms and Applications

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Chinese Journal of Chemistry 2023年第18期41卷 2400-2407页

作者： xuan-xuan Zhao Junnian Wei Zhenfeng Xi Bejing National Laboratory for Molecular Sciences Key Laboratory of Bioorganic Chemistry and Molecular Engineering of Ministry of EducationCollege of Chemistryand Molecular EngineeringPeking UniversityBeijing 100871China

Comprehensive Summary,The Haber-Bosch process,which is used for ammonia(NH3)synthesis,requires vast amounts of energy,accounting for approximately 1%—2%of the world's annual energy ***,researchers in both industry and academia are interested in developing sustainable and environmentally friendly methods for synthesizing nitrogenous compounds at ambient conditions using renewable energy sources such as visible *** several examples of thermal activation of dinitrogen molecules have been demonstrated using various transition metals and ligand frameworks,the use of light to weaken or split the strong N—N bond has been less *** article presents an overview of molecular complexes capable of dinitrogen photocleavage and provides mechanistic insights into the photoactivation process through experimental and theoretical *** believe this review will provide readers with an in-depth understanding of the current state-of-the-art and future research perspectives,particularly in the use of visible light for dinitrogen activation and transformation.

关键词： Photochemistry N_(2)reduction Dinitrogen complexes Photoactivation Dinitrogen transformation Photoredox catalysis

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Electromagnetic and Microwave Absorption Properties of Fe Coating on SiC with Metal Organic Chemical Vapor Reaction

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Chinese Physics Letters 2014年第4期31卷 167-169页

作者： LIU Yuan LIU Xiang-xuan WANG xuan-Jun WEN Wu No. 603 Faculty Xi'an Institute of High Technology Xi'an 710025

SiC-Fe composites are prepared by metal organic chemical vapor deposition （MOCVD） using silicon carbide （SIC＇） and iron pentacarbonyl （Fe（CO）5） as the precursors. The structure and morphology analyses demonstrate that the Fe nanoparticles have been deposited on the surface of the SiC particles. In terms of reflection loss （RL）, the absorbing frequency band （AFB, the value of RL 〈 -10 dB）, and the matching thickness （tin）, SiC-Fe composites show the best performances： minimum RL of - 31.6 dB with tm= 2.0 mm at 15.1 GHz, AFB of 12.9-17.3 OHz, indicating that Fe-doped SiC by MOCVD can significantly improve the electromagnetic properties of SiC and that SiC-Fe composites could be used as an effective microwave absorption materiM.

关键词： SURFACE coatings METAL organic chemical vapor deposition SILICON carbide -- Electric properties MICROWAVE materials ABSORPTION (Physiology)

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Non-isothermal Crystallization Kinetics and Isothermal Crystallization Kinetics in Supercooled Liquid Region of Cu–Zr–Al–Y Bulk Metallic Glass

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Acta Metallurgica Sinica(English Letters) 2018年第3期31卷 290-298页

作者： Ke Yang Xin-Hui Fan Bing Li Yan-Hong Li Xin Wang xuan-xuan Xu School of Material and Chemical Engineering Xi'an Technological University

The crystallization kinetics of Cu43Zr48Al9 and（Cu43Zr48Al9）98Y2 bulk metallic glasses in non-isothermal and isothermal conditions was studied by differential scanning *** the non-isothermal and isothermal modes,the average activation energy of（Cu43Zra8Al9）98Y2 is larger than that of Cu43Zr48Al9,meaning the higher stability against crystallization of（Cu43Zr48Al9）*** addition,the average activation energies for Cu43Zr48Al9 and（Cu43Zr48Al9）98Y2 calculated using Arrhenius equation in isothermal mode are larger than the values calculated by Kissinger-Akahira-Sunose method in non-isothermal mode,indicating that the energy barrier is higher in isothermal *** Johnson-Mehl-Avrami model was used to analyze the crystallization kinetics in the non-isothermal and isothermal *** Avrami exponent n for Cu43Zr48Al9 is above 2.5,indicating that the crystallization is mainly determined by a diffusion-controlled three-dimensional growth with an increasing nucleation rate,while the Avrami exponent n for（Cu43Zr48Al9）98Y2 is in the range of 1.5-2.5 in the non-isothermal mode,implying that the crystallization is mainly governed by diffusion-controlled three-dimensional growth with decreasing nucleation ***,the Avrami exponents n for Cu43Zr48Al9 and（Cu43Zr48Al9）98Y2 are different in the non-isothermal and isothermal conditions,which imply different nucleation and growth behaviors during the crystallization processes.

关键词： Bulk metallic glass Yttrium addition Crystallization behavior Activation energy

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Large scale synthesis of full-color emissive carbon dots from a single carbon source by a solvent-free method

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Nano Research 2022年第4期15卷 3548-3555页

作者： Hui Ding xuan-xuan Zhou Zi-Hui Zhang Yun-Peng Zhao Ji-Shi Wei Huan-Ming Xiong Key Laboratory of Coal Processing and Efficient Utilization of Ministry of Education and College of Chemical Engineering China University of Mining and TechnologyXuzhou 221116China Department of Chemistry and Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials Fudan UniversityShanghai 200433China

Full-color emissive carbon dots(CDs)hold a great promise for various applications,especially in light emitting diodes(LEDs).However,the existing synthetic routes for CDs are carried out in solutions,which suffer from low yields,high pressures,various byproducts,large amounts of waste solvents,and complicated photoluminescence(PL)***,it is necessary to explore large scale synthesis of CDs with high quantum yield(QY)across the entire visible range from a single carbon source by a solvent-free *** this work,a series of CDs with tunable PL emission from 442 to 621 nm,QY of 23%-56%,and production yield within 34%-72%,are obtained by heating o-phenylenediamine with the catalysis of *** characterizations identify that,the differences between these CDs with respect to the graphitization degree,graphitic nitrogen content,and oxygen-containing functional groups,are responsible for their distinct optical properties,which can be modulated by controlling the deamination and dehydrogenation processes during ***,green,yellow,red emissive films,and LEDs are prepared by dispersing the corresponding CDs into polyvinyl alcohol(PVA).All types of white LEDs(WLEDs)with high colorrendering-index(CRI),including warm WLEDs,standard WLEDs,and cool WLEDs,are also fabricated by mixing the red,green,and blue emissive CDs into PVA matrix by the appropriate ratios.

关键词： carbon dots solvent-free synthesis full-color luminescence surface state white light emitting diodes

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Galvanic Corrosion Behavior of Copper-Drawn Steel for Grounding Grids in the Acidic Red Soil Simulated Solution

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Acta Metallurgica Sinica(English Letters) 2020年第11期33卷 1571-1582页

作者： Xiao-Lei Fan Yun-Xiang Chen Jun-Xi Zhang De-Yuan Lin xuan-xuan Liu Xiao-Jian Xia Shanghai Key Laboratory of Materials Protection and Advanced Materials in Electric Power Shanghai University of Electric PowerShanghai 200090China Electric Power Research Institute of State Grid Fujian Electric Power Company Limited Fuzhou 350007China

The influence of pH and metallographic structure on the corrosion behavior of copper-drawn steel is studied with the simulated *** effect of pH on the corrosion behavior of copper-drawn steel has been investigated using open-circuit potential,potentiodynamic polarization,galvanic current measurement,scanning electron microscopy and scanning vibrating electrode technique *** steel is corroded as anode,while the corrosion of copper plate is protected as *** the results revealed that pH and metallographic structure had a significant influence on the corrosion behavior of copper-drawn *** the decrease in pH value from 6 to 2.4,the corrosion rate of copper-drawn steel galvanic couple(Cu-Fe GC)obviously increased in the simulated solution of acidic red *** electric field formed by the Cu-Fe GC changes the direction of ion migration between the copper and drawn steel electrodes,which impacts the composition and microstructure of corrosion products formed on the electrode surface.

关键词： Cu-Fe galvanic couple Electrochemical test Scanning vibrating electrode technique(SVET)measurement Soil corrosion

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Enantioselective Synthesis of Benzimidazole Atropisomers Featuring a N-N Axis

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Chinese Journal of Chemistry 2024年第7期42卷 711-718页

作者： Fang-Bei Ge Qi-Kun Yin Chuan-Jun Lu xuan xuan Jia Feng Ren-Rong Liu College of Chemistry and Chemical Engineering Qingdao UniversityQingdaoShandong 266071China School of Pharmacy Key Laboratory of Molecular Pharmacology and Drug EvaluationMinistry of EducationYantai UniversityYantaiShandong 264005China

Atroposelective synthesis of N-N atropisomers is an emerging area but remains underexplored;in particular,the synthesis of N-N benzimidazole atropisomers is still ***,the first enantioselective synthesis of N-N benzimidazole atropisomers via the palladium-catalyzed de novo construction of benzimidazole skeleton is *** readily available palladium catalyst and biphosphine ligand,a broad range of nonbiaryl benzimidazole and indole-benzimidazole atropisomers were conveniently ac-cessed in high yields and with excellent ***,these N-N benzimidazole atropisomers showed great anti-tumor activity and selectivity to breast cancer MCF-7 *** simple catalytic system,broad substrate scope,high enantioselectivi-ty,and good bioactivity make this approach highly attractive.

关键词： Asymmetric synthesis Atropisomerism Palladium Benzimidazole Antitumor

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12-Ring Network Coordination Polymer——{[Cu(C_4N_2H_(10))_4]_2·H_4V_4O_(14)}_n Formed by Linking cyclo-[H_4V_4O_(14)]^(4-) with Cu(C_4N_2H_(10))^(2+)_4 Cation Clusters

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Chemical Research in Chinese Universities 2006年第6期22卷 688-691页

作者： LI Ya-feng ZHANG Li-mei WU Lei-lei WANG Sheng-hai WANG Hai-lian SHANG xuan-xuan College of Chemistry and Molecular Engineering College of Mathematics and Physics Qingdao University of Science ＆ Technology 266042 Qingdao P. R. China

A novel 12-ring network coordination polymer, { [ Cu （ C4 N2 H10 ） 4 ]2 H4 V4 O14 } n （ denoted as QUST-4）, was hydrothermally synthesized and structurally determined by X-ray single-crystal diffraction analysis. QUST-4 was crystallized in a monoelinic system with space group P21/n. The parameters of the unit cell are a = 1. 0497（2） nm, b = 1.6728（3） nm, c=1.2857（3） nm, 3=94. 14（3）°, V=2.2517（8） nm^3, Z=4, Dcal = 1.841 Mg/m^3, R1 = 0. 1071, and wR3 =0. 2703. The largest difference peak and hole were 2284 and - 1040 c/nm^3, respectively. The SBU（ secondary building unit） of QUST-4 was a new cyclo- aggregate of polyoxovanadate cyelo-[ S4V4O14 ]^4 - , different from cyclo-[ V4O12 ]^4-, which was condensed from two tetrahedral and two trigonal bipyramids via ahernate arrangement. Cu（piper） 4 （ piper = piperazine ） group connected the cyclo- [ H4 V4 O14 ] ^4 - anions to form the 12-ring network. The adjacent layers were linked by van der Walls forces.

关键词： Coordination polymer Aggregate of polyoxovanadate Hydrothermal synthesis Network

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Risk evaluation of splenic hilar lymph node metastasis and survival analysis of patients with advanced gastric cancer

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Oncology and Translational Medicine 2023年第5期9卷 219-224页

作者： Guang-Cai Niu You-Long Zhu xuan-xuan Xiong Department of Gastrointestinal Surgery Xuzhou Central HospitalXuzhouChina Department of Gastroenterology Xuzhou Central HospitalXuzhouChina

Background:There is no consensus regarding the influence of prophylactic no.10 lymph node(LN)dissection in patients with advanced gastric cancer(AGC).We aimed to evaluate whether patients with AGC could benefit from no.10 LN dissection and to explore the clinicopathological indicators of no.10 LN ***:We analyzed the data of 218 patients with AGC who underwent standard D2 lymphadenectomy(SD2;n=108)or modified D2 lymphadenectomy(MD2;n=110)between January 2017 and January *** addition,we examined factors influencing no.10 LN metastasis in the SD2 ***:Differentiation,tumor location,and no.4 positive LNs were significantly correlated with no.10 LN metastasis(P0.05).The median survival times were 72.23 and 68.56months for the SD2 andMD2 groups,respectively(P=0.635).Postoperative major morbidity and mortality rates were 37.96%and 3.70%in the SD2 group,and 23.64%and 1.82%in the MD2 group,***:Based on our findings,prophylactic no.10 lymphadenectomy may be recommended in patients with AGC who exhibit positive no.4 LN status,poor differentiation,and tumors located on the greater curvature.

关键词： Advanced gastric cancer(AGC) Complication No.10 lymphadenectomy Survival time

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Effect of low anterior resection syndrome on quality of life in colorectal cancer patients:A retrospective observational study

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World Journal of Gastrointestinal Surgery 2023年第10期15卷 2123-2132页

作者： Dong-Ai Jin Fang-Ping Gu Tao-Li Meng xuan-xuan Zhang Department of Nursing Sir Run Run Shaw HospitalZhejiang University School of MedicineHangzhou 310016Zhejiang ProvinceChina Department of Ultrasound The Fourth Affiliated Hospital of Zhejiang University School of MedicineYiwu 322000Zhejiang ProvinceChina

BACKGROUND Low anterior resection syndrome(LARS)is a common complication of anuspreserving surgery in patients with colorectal cancer,which significantly affects patients'quality of *** To determine the relationship between the incidence of LARS and patient quality of life after colorectal cancer surgery and to establish a LARS prediction model to allow perioperative precision *** We reviewed the data from patients who underwent elective radical resection for colorectal cancer at our institution from April 2013 to June 2020 and completed the LARS score questionnaire and the European Organization for Research and Treatment of Cancer Core Quality of Life and Colorectal Cancer Module *** to the LARS score results,the patients were divided into no LARS,mild LARS,and severe LARS *** incidence of LARS and the effects of this condition on patient quality of life were *** and multivariate analyses were performed to identify independent risk factors for the occurrence of *** on these factors,we established a risk prediction model for LARS and evaluated its *** Among the 223 patients included,51 did not develop LARS and 171 had mild or severe *** following quality of life indicators showed significant differences between patients without LARS and those with mild or severe LARS:Physical,role,emotional,and cognitive function,total health status,fatigue,pain,shortness of breath,insomnia,constipation,and *** size,partial/total mesorectal excision,colostomy,preoperative radiotherapy,and neoadjuvant chemotherapy were identified to be independent risk factors for LARS.A LARS prediction model was successfully established,which demonstrated an accuracy of 0.808 for predicting the occurrence of *** The quality of life of patients with LARS after colorectal cancer surgery is significantly reduced.

关键词： Colorectal cancer Low anterior resection syndrome Precision nursing Quality of life Prediction model Risk factors

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