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Performance and mechanism of carbamazepine removal by FeS-S_(2)O_(8)^(2–)process:experimental investigation and DFT calculations

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Frontiers of Environmental Science & Engineering 2023年第9期17卷 209-220页

作者： Xuejun Long Jun Luo Zhenxing Zhong Yanxu Zhu Chunjie Zhang Jun Wan Haiyan Zhou Beiping Zhang Dongsheng Xia College of Environmental Engineering Wuhan Textile UniversityWuhan 430200China Engineering Research Center for Clean Production of Textile Printing and Dyeing(Ministry of Education) Wuhan Textile UniversityWuhan 430073China Central&Southern China Municipal Engineering Design and Research Institute Co. Ltd.Wuhan 430010China Soil Environmental Institute Guangdong Provincial Academy of Environmental ScienceGuangzhou 510045China School of Environmental Science and Engineering Huazhong University of Science and TechnologyWuhan 430074China

As persulfate(S_(2)O_(8)^(2-))is being increasingly used as an alternative oxidizing agent,developing lowcost and eco-friendly catalysts for efficient S_(2)O_(8)^(2-)activation is potentially useful for the treatment of wastewater containing refractory organic pollutant.In this study,the degradative features and mechanisms of carbamazepine(CBZ)were systematically investigated in a novel FeS-S_(2)O_(8)^(2-)process under near-neutral conditions.The results exhibited that CBZ can be effectively eliminated by the FeS-S_(2)O_(8)^(2-)process and the optimal conditions were:250 mg/L FeS,0.5 mmol/L S_(2)O_(8)^(2-),and pH=6.0.The existence of Cl^(−)(1 and 50 mmol/L)has little influence on the CBZ elimination,while both HCO_(3)^(−) and HPO_(4)^(2−)(1 and 50 mmol/L)significantly suppressed the CBZ removal in the FeS-S_(2)O_(8)^(2-)process.CBZ could be degraded via a radical mechanism in the FeS-S_(2)O_(8)^(2-)process,the working radical species(i.e.,SO_(4)•−and•OH)were efficiently formed via the promoted decomposition of S_(2)O_(8)^(2-)by the surface Fe2+on the FeS and the dissolved ferrous ions in solution.Based on the identified oxidized products and Fukui index calculations,a possible degradation pathway of CBZ was speculated.More importantly,a two-stage oxidation mechanism of CBZ elimination was speculated in the FeS-S_(2)O_(8)^(2-)process,the activation of S_(2)O_(8)^(2-)by the surface-active Fe(II)of FeS dominated in the initial 5 min,while homogeneous oxidation reactions played more essential parts than others in the following reaction stage(5–60 min).Overall,this study demonstrated that the FeS-S_(2)O_(8)^(2-)process is capable of removing CBZ from water efficiently.

关键词： FeS S_(2)O_(8)^(2-) Carbamazepine DFT calculations Degradation routes

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Photoluminescence emissions of Ca_(1-x)WO_(4):xEu^(3+):Bridging between experiment and DFT calculations

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Journal of Rare Earths 2022年第10期40卷 1527-1534页

作者： Amanda Fernandes Gouveia Marcelo Assis Lara Kelly Ribeiro Aline Estefany Brandao Lima Eduardo de Oliveira Gomes Daniele Souza Yara Gobato Galvao Ieda Lucia Viana Rosa Geraldo Eduardo da Luz Jr Eva Guillamón Elson Longo Juan Andrés Miguel Angel San-Miguel Department of Physical and Analytical Chemistry University Jaume I(UJI)12071CastelloSpain Institute of Chemistry State University of Campinas(Unicamp)13083-970CampinasSPBrazil CDMF Federal University of S?o Carlos(UFSCar)P0.Box 67613565-905Sao CarlosSao PauloBrazil Departamento de Química Federal University of Piauí(UFPI)64049-550TeresinaPiautBrazil Physics Department Federal University of S?o Carlos(UFSCar)P.0.Box 67613565-905Sao CarlosSao PauloBrazil

In this work,the impact of the doping process on the photoluminescence emission of CaWO_(4) as a function of the concentration of Eu^(3+) cation(0.01 mol%,0.02 mol%,0.04 mol%,0.06 mol%,0.08 mol%,and 0.10 mol%) is discussed in detail.Ca_(1-x)WO~4:xEu^(3+) samples were successfully synthesized by a simple coprecipitation method followed by microwave irradiation.The blue shift in the absorption edge confirms the quantum confinement effect and the band gap energy covers the range from 3.91 to 4.18 eV,as the amount of Eu^(3+) cations increases.The experimental results are sustained by first-principles calculations,at the density functional theory level,to decipher the geometry and electronic properties,thereby enabling a more accurate and direct comparison between theory and experiment for the Ca_(1-x)WO_(4):xEu^(3+) structure.

关键词： Ca_(1-x)WO_(4):xEu^(3+) DFT calculations Photoluminescence emissions Rare earths

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Carbon-based single atom catalyst: Synthesis, characterization, DFT calculations

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Chinese Chemical Letters 2022年第2期33卷 663-673页

作者： Yanan Shang Xiaoguang Duan Shaobin Wang Qinyan Yue Baoyu Gao Xing Xu Shandong Key Laboratory of Water Pollution Control and Resource Reuse School of Environmental Science and EngineeringShandong UniversityJi’nan 250100China School of Chemical Engineering and Advanced Materials The University of AdelaideAdelaideSA 5005Australia

Carbon-based single-atom catalysts(SACs) with atomic sizes of active sites have become the promising candidates for a variety of catalytic systems because of their high atom utilization, and unique electronic structures. Different types of single-atom sites can be fabricated via multiple preparation strategies, which would demonstrate distinct different coordination configurations and electronic features, and ultimately affected the structure-catalysis relationship of SACs in targeted reactions. As a result, it is necessary to identify the active sites of SACs and understand the structure-catalysis relationship of SACs at the atomic scale. In this review, a variety of preparation strategies of carbon-based SACs were documented. Then, the recent development on versatile characterization techniques and computational achievements were summarized regarding in understanding the electronic and geometric characteristics of carbon-based SACs.Finally, major challenges and development directions concerning single-atom sites identification and advanced tools development are discussed to shed light on future research of carbon-based SACs.

关键词： Single atom Synthesis DFT calculations Characterization Catalysis

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Analysis of the electronic structures of 3d transition metals doped CuGaS_2based on DFT calculations

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Journal of Semiconductors 2014年第1期35卷 12-21页

作者：赵宗彦周大成易娟 Faculty of Materials Science and Engineering Key Laboratory of Advanced Materials of Yunnan ProvinceKunming University of Science and Technology

3d transition metals doped CuGaS2 are considered as possible absorbing material candidates for intermediated band thin film solar cells. The electronic structure and optical properties of 3d transition metals doped CuGaS2 are investigated by using density functional theory calculations with the GGA ＋ U method in the present work. The doping with 3d transition metals does not obviously change the crystal structure, band gap, and optical absorption edge of the CuGaS2 host. However, in the case of CuGa1-χTMχS2 （TM = Ti, V, Cr, Fe, and Ni）, there is at least one distinct isolated impurity energy level in the band gap, and the optical absorption is enhanced in the ultraviolet-light region. Therefore, these materials are band thin film solar ceils. The calculated results are very well better explain them. ideal absorber material candidates for intermediated consistent with experimental observations, and could better explain them.

关键词： chalcogenides DFT calculations defects electrical structure optical properties

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S-(+)-(E)-1-(2-furfuryl)-5-substituted-1,3,5-hexahydrotriazine-2-N-nitroimines:Synthesis,Crystal Structure and DFT calculations

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Chinese Journal of Structural Chemistry 2011年第10期30卷 1452-1458页

作者：方庭步洪飞薛思佳刘丽丁丽王晶 Department of Chemistry College of Life and Environmental ScienceShanghai Normal University

A novel neonicotinoid analogue（C13H19N5O5,3a）had been synthesized,the structure was characterized by elemental analysis,IR and 1H NMR spectra,and the S-（＋）-（E）-configuration was confirmed by single-crystal X-ray diffraction.The crystal belongs to monoclinic,space group P21 with a = 8.7076（17）,b = 8.3211（17）,c = 10.642（2）,β = 92.370（3）o,V = 770.4（3）3,Z = 2,Dc = 1.402 g/cm3,μ = 0.110 mm-1,Mr = 325.33,F（000）= 344,S = 1.027,R = 0.0543 and wR = 0.1229 for 3601 unique reflections with 2919 observed ones（I 2σ（I））.Compound 3a is stabilized by intramolecular hydrogen bonds and intermolecular force.In addition,the structure of compound 3a was optimized by the B3LYP/6-31G（d,p）.dft/B3LYP optimizations were performed based on X-ray geometries applying 6-31G（d,p）basis set.The optimized structure of compound 3a by the B3LYP/6-31G（d,p）method is more bent than in the crystal.IR spectrum of the solid compound is consistent with the X-ray structure.The HOMO-LUMO gap in 3a（5.3 eV）indicates high kinetic stabilities of compound 3a.The preliminary bioassay test showed that 3a exhibited good activities against Nilaparvata legen,Pseudaletia separate Walker and Aphis medicagini at 500 mg/L.

关键词： neonicotinoid synthesis crystal structure DFT calculations hexahydrotriazine

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Analysis of different oxygen species on Cu2O(111) surface by DFT calculations

Analysis of different oxygen species on Cu2O(111) surface by...

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第十一届全国环境催化与环境材料学术会议

作者： Yangyang Song Guichang Wang Institute of Catalysis for Energy and Environment College of Chemistry and Chemical EngineeringShenyang Normal University College of Chemistry Nankai University

The HOMO distributions for the lattice oxygen (O), absorbed atomic oxygen (O*), and absorbed molecular oxygen (O*) on CuO(111) surface calculated through the magnetization density are shown in Fig. 1. It is well known that the Olattice in stoichiometric CuO(111) bulk represents O, and can be expressed in Fig. 1a with no single electron in atomic orbitals. Fig. 1b shows a single electron in p atomic orbitals of the O*with the Bader charges of around-0.8|e|,

关键词： Cuprous oxide（111） Oxygen species HOMO DFT calculations

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DFT calculations of the Rhodium-Catalyzed Oxidative C-H Allylation of Benzamides with 1,3-Dienes by Ally-to-Ally 1,4-Rh（Ⅲ） Migration

DFT Calculations of the Rhodium-Catalyzed Oxidative C-H Ally...

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第十三届全国量子化学会议

作者： Shaojing liu Fengyue Zhao Yaping Li Shumin Han Tao Liu Zhangyu Yu School of Chemistry and Chemical Engineering Qufu Normal University Department of Chemistry and Chemical Engineering Jining University

Allylmetal species are important intermediates in organic synthesis.[1] Recently, Stamatis E. Korkis and co-workers[2] first reported allyl-to-allyl 1,4-Rh（III） migration in the oxidative C-H allylation of benzamides with 1,3-dienes which is different to the characteristic reaction we known that 1,3-transposition of the metal from one end of the allylic fragment to the other.This process could serve as a valuable addition to the currently limited number of catalytic C-H functionalizations involving 1,3-dienes.Although a plausible mechanistic pathway has been proposed by Stamatis E. Korkis group,key issues still need to be further discussed. What is the detailed reaction mechanism? Here we would like to report our detailed density functional theory（dft） calculations on the reaction mechanisms.We expect this work would help understand the detailed mechanisms and design new related reactions.

关键词： reaction mechanism DFT calculations

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Mechanistic insights into propylene oxidation to acrolein over gold catalysts

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Chinese Journal of Chemical Engineering 2023年第5期57卷 39-49页

作者： Bin Lin Wenyao Chen Nan Song Zhihua Zhang Qianhong Wang Wei Du Xinggui Zhou Xuezhi Duan State Key Laboratory of Chemical Engineering East China University of Science and TechnologyShanghai 200237China

Direct epoxidation of propylene with H_(2)/O_(2),being the dream reaction for propylene oxide(PO)production,has raised wide scientific and industrial interests.Fundamentally understanding the formation mechanism of acrolein,as the main by-product of this epoxidation process,is very important to achieve the high yield of PO.In this study,we perform the spin-polarized density functional theory(dft)calculations to investigate the reaction pathway from propylene to acrolein over two representative Au surfaces,that is,Au(111)and Au(100),which incorporates propylene adsorption,methyl hydrogen activation and acrolein formation.The results show that the oxygenated species(mainly O^(*),OH^(*)and OOH^(*))are able to stabilize the adsorption of propylene to decrease the energy barrier for its activation.It is demonstrated that the OOH^(*)on Au(111)surface emerges as the most easily formed oxygenated species via the H-assisted O_(2) dissociation,which is also the most active for the cleavage of methyl CAH bond in propylene.Furthermore,three pathways of acrolein formation activated by O^(*)/OH^(*)/OOH^(*)are analyzed,in which O^(*)is found as the key species to form acrolein.Finally,Bader charge analysis was conducted to explore the reasons behind the promotion effect of the oxygenated species.The insights reported here could be valuable in the design and optimization of gold catalysts for the direct epoxidation of propylene.

关键词： Acrolein formation Oxygenated species DFT calculations Au surfaces Reaction mechanism

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Peanut-chocolate-ball-inspired construction of the interface engineering between CdS and intergrown Cd:Boosting both the photocatalytic activity and photocorrosion resistance

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Journal of Energy Chemistry 2023年第1期76卷 75-89,I0003页

作者： Wending Zhou Feng Li Xiangfei Yang Wanliang Yang Chun Wang Rui Cao Chengliang Zhou Mengkui Tian School of Chemistry and Chemical Engineering Guizhou UniversityGuiyang 550025GuizhouChina Beijing National Laboratory for Molecular Sciences State Key Laboratory of Rare Earth Materials Chemistry and ApplicationsCollege of Chemistry and Molecular EngineeringPeking UniversityBeijing 100871China

Interface engineering can improve the charge separation efficiency and inhibit photocorrosion is an emerging direction of developing more efficient and cost-effective photocatalytic systems.Herein,we report the sulfur-confined intimate Cd S intergrown Cd(Cd S/Cd)Ohmic junction(peanut-chocolate-ball like)for high-efficient H2production with superior anti-photocorrosion ability,which was fabricated from in-situ photoreduction of CdS intergrown Cd2SO4(OH)2(CdS/Cd2SO4(OH)2)prepared through a facile space-controlled-solvothermal method.The ratios of CdS/Cd can be effectively controlled by tunning that of CdS/Cd2SO4(OH)2which were prepared by adjusting the volume of reaction liquid and the remaining space of the reactor.Experiments investigations and density functional theory(dft)calculations reveal that the Cd S intergrown Cd Ohmic junction interfaces(with appropriate content Cd intergrown on Cd S(19.54 wt%))are beneficial in facilitating the transfer of photogenerated electrons by constructing an interfacial electric field and forming sulfur-confined structures for preventing the positive holes(h+)oxidize the Cd S.This contributes to a high photocatalytic H2production activity of 95.40μmol h-1(about 32.3 times higher than bare Cd S)and possesses outstanding photocatalytic stability over 205 h,much longer than most Cd S-based photocatalysts previously reported.The interface engineering design inspired by the structure of peanut-chocolate-ball can greatly promote the future development of catalytic systems for wider application.

关键词： Interface engineering Sulfur-confined CdS/Cd intergrown Ohmic junction DFT calculations Photocorrosion resistance

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Insight into the dynamic adsorption behavior of graphene oxide multichannel architecture toward contaminants

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Chinese Journal of Chemical Engineering 2023年第1期53卷 124-132页

作者： Jian Tian Gen Li Wang He Kok Bing Tan Daohua Sun Junfu Wei Qingbiao Li Department of Chemical and Biochemical Engineering College of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005China College of Chemistry and Chemical Engineering Tiangong UniversityTianjin 300387China College of Food and Biological Engineering Jimei UniversityXiamen 361021China

Graphene oxide(GO) channels exhibit unique mass transport behaviors due to their flexibility, controllable thinness and extraordinary physicochemical properties, enabling them to be widely used for adsorption and membrane separation. Nevertheless, the adsorption behavior of nanosized contaminants within the channels of GO membrane has not been fully discussed. In this study, we fabricated a GO membrane(PGn, where n represents the deposition cycles of GO) with multi channels via the crosslinking of GO and multibranched poly(ethyleneimine)(PEI). Phenol was used as molecular probe to determine the correlations between dynamic adsorption behavior and structural parameters of the multilevel GO/PEI membrane. PG8 shows higher adsorption capacities and affinity, which is predominantly attributed to the multichannel structure providing a large specific surface for phenol adsorption, enhancing the accessibility of active sites for phenol molecules and the transport of phenol. Density functional theory calculations demonstrate that the adsorption mechanism of phenol within GO channel is energetically oriented by hydrogen bonds, which is dominated by oxygen-containing groups compared to amino groups. Particularly, the interfaces which facilitate strong π-π interaction and hydrogen bonds maybe the most active regions. Moreover, the as-prepared PG8 membrane showed outstanding performance for other contaminants such as methyl orange and Cr(VI). It is anticipated that this study will have implications for design of GO-related environmental materials with enhanced efficiency.

关键词： Graphene oxide Multichannel Adsorptive behavior Phenol DFT calculations

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