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Experimental and theoretical insight into carbamazepine degradation by chlorine-based advanced oxidation processes:Efficiency,energy consumption,mechanism and DBPs formation

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Journal of Environmental Sciences 2024年第5期139卷 72-83页

作者： Chunwei Liu Zuo Tong How Yue Ju Li Feng Xuefeng Ren Mohamed Gamal El-Din Key Laboratory ofCoal Processing and Efficient Utilization of Ministry of Education School of Chemical Engineering and TechnologyChina University of Mining and TechnologyJiangsu 221116China Department of Civil and Environmental Engineering University of AlbertaEdmonton T6G 1H9AlbertaCanada School of Environment and Spatial Informatics China University of Mining and TechnologyJiangsu 221116China Key Laboratory of Agro-Forestry Environmental Processes and Ecological Regulation ofHainan Province School of Ecology and EnvironmentHainan UniversityHainan 570228China

Chlorine has been widely used in different advanced oxidation processes(AOPs)for micropollutants removal.In this study,different chlorine-based AOPs,namely medium pressure(MP)UV/chlorine,low pressure(LP)UV/chlorine,and in-situ chlorination,were compared for carbamazepine(CBZ)removal efficiency,energy consumption,and disinfection by-products(DBPs)formation.All three processes could achieve nearly 100%CBZ removal,while the reaction time needed by in-situ chlorination was double the time required by UV/chlorine processes.The energy consumed per magnitude of CBZ removed(EE/O)of MP UV/chlorine was 13 times higher than that of LP UV/chlorine,and relative to that of in-situ chlorination process.Accordingly,MP and LP UV/chlorine processes generated one to two orders of magnitude more hydroxyl radicals(^(·)OH)and reactive chlorine species(RCS)than in-situ chlorination.Besides,RCS were the dominant reactive species,contributing to 78.3%,75.6%,and 71.6% of CBZ removal in MP,LP UV/chlorine,and in-situ chlorination,respectively.According to the Gibbs free energy barriers between CBZ and RCS/^(·)OH calculated based on density functional theory(dft),RCS had more reaction routes with CBZ and showed lower energy barrier in the main CBZ degradation pathways like epoxidation and formation of iminostilbene.When applied to secondary wastewater effluent,UV/chlorine and in-situ chlorination produced overall DBPs ranging from 104.77 to 135.41μg/L.However,the production of chlorate during UV/chlorine processes was 15 times higher than that during in-situ chlorination.

关键词： UV/chlorine In-situ chlorination Energy efficiency Role of reactive species dft calculation Disinfection by-products

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Efficient C-N coupling in electrocatalytic urea generation on copper carbonate hydroxide electrocatalysts

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Journal of Energy Chemistry 2024年第6期93卷 289-298,I0008页

作者： Yinuo Wang Yian Wang Qinglan Zhao Hongming Xu Shangqian Zhu Fei Yang Ernest P.Delmo Xiaoyi Qiu Chi Song Juhee Jang Tiehuai Li Ping Gao MDanny Gu Minhua Shao Advanced Materials Thrust The Hong Kong University of Science and Technology(Guangzhou)Guangzhou 511400GuangdongChina Department of Chemical and Biological Engineering The Hong Kong University of Science and TechnologyClear Water BayKowloonHong KongChina Department of Materials Science and Engineering Southern University of Science and Technology of Chin11088 Xueyuan BoulevardShenzhen 518055GuangdongChina Energy Institute and Chinese National Engineering Research Center for Control&Treatment of Heavy Metal PollutionThe Hong Kong University of Science and TechnologyKowloonHong KongChina Department of Chemistry City University of Hong KongTat Chee AvenueKowloonHong KongChina

Urea generation through electrochemical CO_(2) and NO_(3)~-co-reduction reaction(CO_(2)NO_(3)RR)is still limited by either the low selectivity or yield rate of urea.Herein,we report copper carbonate hydroxide(Cu_2(OH)_2CO_(3))as an efficient CO_(2)NO_(3)RR electrocatalyst with an impressive urea Faradaic efficiency of45.2%±2.1%and a high yield rate of 1564.5±145.2μg h~(-1)mg_(cat)~(-1).More importantly,H_(2) evolution is fully inhibited on this electrocatalyst over a wide potential range between-0.3 and-0.8 V versus reversible hydrogen electrode.Our thermodynamic simulation reveals that the first C-N coupling follows a unique pathway on Cu_2(OH)_2CO_(3) by combining the two intermediates,~*COOH and~*NHO.This work demonstrates that high selectivity and yield rate of urea can be simultaneously achieved on simple Cu-based electrocatalysts in CO_(2)NO_(3)RR,and provide guidance for rational design of more advanced catalysts.

关键词： Copper carbonate hydroxide Co-reduction Urea generation C-N coupling dft calculation

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A defective iron-based perovskite cathode for high-performance IT-SOFCs:Tailoring the oxygen vacancies using Nb/Ta co-doping

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Journal of Energy Chemistry 2024年第1期88卷 306-316,I0008页

作者： Bayu Admasu Beshiwork Xinyu Wan Min Xu Haoran Guo Birkneh Sirak Teketel Yu Chen Jun Song Chen Tingshuai Li Enrico Traversa School of Materials and Energy University of Electronic Science and Technology of ChinaChengdu 611731SichuanChina The Future Laboratory Tsinghua UniversityBeijing 100084China School of Chemical Sciences University of Chinese Academy of SciencesBeijing 100049China Schoolof Environment and Energy South China University of Technlogy Guangzhou 50006GuangongChina Institute for Advanced Study Chengdu UniversityChengdu 610106SichuanChina

The sluggish kinetics of the electrochemical oxygen reduction reaction(ORR)in intermediatetemperature solid oxide fuel cells(IT-SOFCs)greatly limits the overall cell performance.In this study,an efficient and durable cathode material for IT-SOFCs is designed based on density functional theory(dft)calculations by co-doping with Nb and Ta the B-site of the SrFeO_(3-δ)perovskite oxide.The dft calculations suggest that Nb/Ta co-doping can regulate the energy band of the parent SrFeO_(3-δ)and help electron transfer.In symmetrical cells,such cathode with a SrFe_(0.8)Nb_(0.1)Ta_(0.1)O_(3-δ)(SFNT)detailed formula achieves a low cathode polarization resistance of 0.147Ωcm^(2) at 650℃.Electron spin resonance(ESR)and X-ray photoelectron spectroscopy(XPS)analysis confirm that the co-doping of Nb/Ta in SrFeO_(3-δ)B-site increases the balanced concentration of oxygen vacancies,enhancing the electrochemical performance when compared to 20 mol%Nb single-doped perovskite oxide.The cathode button cell with NiSDC|SDC|SFNT configuration achieves an outstanding peak power density of 1.3 W cm^(-2)at 650℃.Moreover,the button cell shows durability for 110 h under 0.65 V at 600℃ using wet H_(2) as fuel.

关键词： Solid oxide fuel cell Cathode Oxygen reduction reaction Power density dft calculation

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From charge storage mechanism to performance:A strategy toward boosted lithium/sodium storage through heterostructure optimization

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Journal of Energy Chemistry 2024年第1期88卷 112-124,I0003页

作者： Xiaoke Zhang Guangfa Deng Mianying Huang Zhaohui Xu Jianlin Huang Xuan Xu Zhiguang Xu Maochan Li Lei Hu Xiaoming Lin Key Laboratory of Theoretical Chemistry of Environment Ministry of EducationSchool of ChemistrySouth China Normal UniversityGuangzhou 510006GuangdongChina Anhui Laboratory of Functional Coordinated Complexes for Materials Chemistry and Application School of Chemical and Environmental EngineeringAnhui Polytechnic UniversityWuhu 241000AnhuiChina National Engineering Research Center for Carbohydrate Synthesis Key Lab of Fluorine and Silicon for Energy Materials and Chemistry of Ministry of EducationJiangxi Normal UniversityNanchang 330022JiangxiChina

Solving the problems of low electrical conductivity and poor cycling durability in transition metal oxidesbased anode materials for lithium-ion batteries(LIBs)and sodium-ion batteries(SIBs)has already turned into an urgent requirement.In this paper,we successfully synthesized Co_(2)VO_(4)/Co compounds with Co-VMOF(metal-organic framework)as a sacrificial template and investigated their electrochemical mechanism in order to improve the electrochemical properties of LIBs and SIBs.The optimized heaping configuration and the existence of metallic Co catalyzed the formation of radical ions,thereby facilitating higher conductivity,shortening Li+and Na+transport paths,and providing more active sites.Co_(2)VO_(4)/Co constructed with 2-methylimidazole as a ligand showed a discharge capacity of 1605.1 mA h g^(-1)after 300 cycles at 0.1 A g^(-1)in LIB and 677.2 mA h g^(-1)in SIB.Density functional theory(dft)calculation emphasizes the crucial role of Co_(2)VO_(4)/Co in enhancing electrode conductivity,decreasing the migratory energy barrier,and thereby strengthening electrochemical properties.This heterostructure building technique may pave the way for the development of high-performance LIBs and SIBs.Furthermore,the problem of the low first-loop coulombic efficiency faced by transition metal oxides is improved.

关键词： Metal-organic framework Heterostructure Lithium-ion batteries Sodium-ion batteries dft calculation

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Tuning interface mechanism of FeCo alloy embedded N,S-codoped carbon substrate for rechargeable Zn-air battery

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Journal of Energy Chemistry 2024年第6期93卷 400-410,I0010页

作者： Hui Chang Lulu Zhao Shan Zhao Zong-Lin Liu Peng-Fei Wang Ying Xie Ting-Feng Yi School of Materials Science and Engineering Northeastern UniversityShenyang 110819LiaoningChina Key Laboratory of Functional Inorganic Material Chemistry Ministry of EducationSchool of Chemistry and Materials ScienceHeilongjiang UniversityHarbin 150080HeilongjiangChina Key Laboratory of Dielectric and Electrolyte Functional Material Hebei Province School of Resources and MaterialsNortheastern University at QinhuangdaoQinhuangdao 066004HebeiChina

The interface mechanism between catalyst and carbon substrate has been the focus of research.In this paper,the FeCo alloy embedded N,S co-doped carbon substrate bifunctional catalyst(FeCo/S-NC)is obtained by a simple one-step pyrolysis strategy.The experimental results and density functional theory(dft)calculation show that the formation of FeCo alloy is conducive to promoting electron transfer,and the introduction of S atom can enhance the interaction between FeCo alloy and carbon substrate,thus inhibiting the migration and agglomeration of particles on the surface of carbon material.The FeCo/SNC catalysts show outstanding performance for oxygen reduction reaction(ORR)and oxygen evolution reaction(OER).FeCo/S-NC shows a high half-wave potential(E_(1/2)=0.8823 V)for ORR and a low overpotential at 10 mA cm^(-2)(E_(j=10)=299 mV)for OER.In addition,compared with Pt/C+RuO_(2) assembled Zn-air battery(ZAB),the FeCo/S-NC assembled ZAB exhibits a larger power density(198.8 mW cm^(-2)),a higher specific capacity(786.1 mA h g_(zn)~(-1)),and ultra-stable cycle performance.These results confirm that the optimized composition and the interfacial interaction between catalyst and carbon substrate synergistically enhance the electrochemical performance.

关键词： FeCo alloy N S co-doped carbon dft calculation Zn-air batteries Interfacial interaction

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Toward a comprehensive hypothesis of oxygen-evolution reaction in the presence of iron and gold

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Journal of Energy Chemistry 2024年第2期89卷 172-183,I0005页

作者： Negah Hashemi Jafar Hussain Shah Cejun Hu Subhajit Nandy Pavlo Aleshkevych Sumbal Farid Keun Hwa Chae Wei Xie Taifeng Liu Junhu Wang Mohammad Mahdi Najafpour Department of Chemistry Institute for Advanced Studies in Basic Sciences(IASBS)Zanjan 45137-66731Iran Center for Advanced Mössbauer Spectroscopy Mössbauer Effect Data CenterDalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023LiaoningChina Key Lab of Advanced Energy Materials Chemistry(Ministry of Education) Renewable Energy Conversion and Storage CenterCollege of ChemistryNankai UniversityTianjin 300071China Advanced Analysis Center Korea Institute of Science and TechnologySeoul 02792Republic of Korea Institute of Physics Polish Academy of SciencesWarsaw 02-668Poland National and Local Joint Engineering Research Center for Applied Technology of Hybrid Nanomaterials Henan UniversityKaifeng 475004HenanChina Center of Climate Change and Global Warming Institute for Advanced Studies in Basic Sciences(IASBS)Zanjan 45137-66731Iran Research Center for Basic Sciences&Modern Technologies(RBST) Institute for Advanced Studies in Basic Sciences(IASBS)Zanjan 45137-66731Iran

This study investigates the effects of Fe on the oxygen-evolution reaction(OER)in the presence of Au.Two distinct areas of OER were identified:the first associated with Fe sites at low overpotential(~330 mV),and the second with Au sites at high overpotential(~870 mV).Various factors such as surface Fe concentration,electrochemical method,scan rate,potential range,concentration,method of adding K_(2)Fe O_(4),nature of Fe,and temperature were varied to observe diverse behaviors during OER for Fe O_(x)H_(y)/Au.Trace amounts of Fe ions had a significant impact on OER,reaching a saturation point where the activity did not increase further.Strong electronic interaction between Fe and Au ions was indicated by X-ray photoelectron spectroscopy(XPS)and electron paramagnetic resonance(EPR)analyses.In situ visible spectroscopy confirmed the formation of Fe O_(4)^(2-)during OER.In situ Mossbauer and surfaceenhanced Raman spectroscopy(SERS)analyses suggest the involvement of Fe-based species as intermediates during the rate-determining step of OER.A lattice OER mechanism based on Fe O_(x)H_(y)was proposed for operation at low overpotentials.Density functional theory(dft)calculations revealed that Fe oxide,Fe-oxide clusters,and Fe doping on the Au foil exhibited different activities and stabilities during OER.The study provides insights into the interplay between Fe and Au in OER,advancing the understanding of OER mechanisms and offering implications for the design of efficient electrocatalytic systems.

关键词： dft calculation Fe/Au electrocatalysis Mechanism Oxygen evolution Water oxidation

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Dual-single-atoms of Pt-Co boost sulfur redox kinetics for ultrafast Li-S batteries

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Carbon Energy 2024年第3期6卷 53-63页

作者： Hanyan Wu Xuejie Gao Xinyang Chen Weihan Li Junjie Li Lei Zhang Yang Zhao Ming Jiang Runcang Sun Xueliang Sun Center for Lignocellulosic Chemistry and Biomaterials College of Light Industry and Chemical EngineeringDalian Polytechnic UniversityDalianChina Department of Mechanical and Materials Engineering University of Western OntarioLondonOntarioCanada Institute of Physical Science and Information Technology Anhui UniversityHefeiChina

Applications of lithium-sulfur(Li-S)batteries are still limited by the sluggish conversion kinetics from polysulfide to Li_(2)S.Although various single-atom catalysts are available for improving the conversion kinetics,the sulfur redox kinetics for Li-S batteries is still not ultrafast.Herein,in this work,a catalyst with dual-single-atom Pt-Co embedded in N-doped carbon nanotubes(Pt&Co@NCNT)was proposed by the atomic layer deposition method to suppress the shuttle effect and synergistically improve the interconversion kinetics from polysulfides to Li_(2)S.The X-ray absorption near edge curves indicated the reversible conversion of Li_(2)Sx on the S/Pt&Co@NCNT electrode.Meanwhile,density functional theory demonstrated that the Pt&Co@NCNT promoted the free energy of the phase transition of sulfur species and reduced the oxidative decomposition energy of Li_(2)S.As a result,the batteries assembled with S/Pt&Co@NCNT electrodes exhibited a high capacity retention of 80%at 100 cycles at a current density of 1.3 mA cm^(−2)(S loading:2.5 mg cm^(−2)).More importantly,an excellent rate performance was achieved with a high capacity of 822.1 mAh g^(−1) at a high current density of 12.7 mA cm^(−2).This work opens a new direction to boost the sulfur redox kinetics for ultrafast Li-S batteries.

关键词： dft calculation dual-single-atoms of Pt-Co fast Li-sulfur batteries sulfur redox kinetics XANES analysis

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Illuminating spin-crossover octanuclear metal-organic cages

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Science China Chemistry 2024年第4期67卷 1208-1215页

作者： Zhi-Kun Liu Alyona A.Starikova Yu-Xia Li Ke Sun Meng Yu Zi-Shuo Yao Jun Tao Key Laboratory of Cluster Science of Ministry of Education School of Chemistry and Chemical EngineeringLiangxiang CampusBeijing Institute of TechnologyBeijing 102488China Institute of Physical and Organic Chemistry Southern Federal UniversityRostov-on-Don 344090Russia

Spin-crossover(SCO)materials that reversibly switch between high-and low-spin states have potential for the storage of spin state-relative information,and have gained much attention incorporating secondary physical properties,such as fluorescence and magneto-optical switching.In this study,we synthesized three octanuclear metal-organic cages(MOCs)using tetraphenylethylene-based luminophores,aldehydes,and Fe^(Ⅱ)salts,by subcomponent self-assembly approach,namely[Fe1]-[Fe3].By controlling the ligand-field strength and guest encapsulation,we finely tuned their SCO properties.Among them,MOC[Fe2]displayed nearly complete SCO behavior in the solid state,which is rare for high-nuclearity complexes.We also demonstrated the coupling of SCO with fluorescence emission in these MOCs by using isostructural Zn^(Ⅱ)complexes([Zn1]-[Zn3])as control experiments,for the first time.Theoretical calculations revealed the energy-transfer mechanism between fluorophores and SCOactive centers,which emphasizes the significant contribution of d-d transitions in the interplay between the occurrence of SCO and fluorescence emission.

关键词： metal-organic cages spin crossover fluorescence switching materials dft calculation

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A review of ^(17)O isotopic labeling techniques for solid-state NMR structural studies of metal oxides in lithium-ion batteries

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Magnetic Resonance Letters 2024年第2期4卷 46-53页

作者： Xiaoli Xia Lei Zhu Weiping Tang Luming Peng Junchao Chen School of Chemistry and Chemical Engineering Shanghai Jiao Tong University800 Dongchuan RoadShanghai200240China Key Laboratory of Mesoscopic Chemistry of Ministry of Education and Collaborative Innovation Center of Chemistry for Life Sciences School of Chemistry and Chemical EngineeringNanjing University163 Xianlin RoadNanjing210023China State Key Laboratory of Space Power-Sources Technology Shanghai Institute of Space Power-SourcesShanghai200245China

Recent advances in utilizing ^(17)O isotopic labeling methods for solid-state nuclear magnetic resonance(NMR)investigations of metal oxides for lithium-ion batteries have yielded extensive insights into their structural and dynamic details.Herein,we commence with a brief introduction to recent research on lithium-ion battery oxide materials studied using ^(17)O solid-state NMR spectroscopy.Then we delve into a review of ^(17)O isotopic labeling methods for tagging oxygen sites in both the bulk and surfaces of metal oxides.At last,the unresolved problems and the future research directions for advancing the ^(17)O labeling technique are discussed.

关键词： ^(17)O solid-state NMR ^(17)O isotopic labeling methods Bulk and surfaces of metal oxides dft calculation

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Cobalt phthalocyanine promoted copper catalysts toward enhanced electro reduction of CO_(2)to C_(2):Synergistic catalysis or tandem catalysis?

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Journal of Energy Chemistry 2024年第5期92卷 499-507页

作者： Yan Luo Jun Yang Jundi Qin Kanghua Miao Dong Xiang Aidar Kuchkaev Dmitry Yakhvarov Chuansheng Hu Xiongwu Kang New Energy Research Institute School of Environment and EnergySouth China University of TechnologyHigher Education Mega CenterGuangzhou 510006GuangdongChina Guangdong University of Petrochemical Technology School of Chemical EngineeringMaoming 525000GuangdongChina Arbuzov Institute of Organic and Physical Chemistry FRC Kazan Scientific Center of RASArbuzov Street 8Kazan 420088Russian Federation National Synchrotron Radiation Laboratory University of Science and Technology of ChinaHefei 230029AnhuiChina

The activity and selectivity of electrocatalytic CO_(2)reduction reaction(CO_(2)RR)to C_(2)products on metal catalysts can be regulated by molecular surfactants.However,the mechanism behind it remains elusive and debatable.Herein,copper nanowires(Cu NWs)were fabricated and decorated with cobalt phthalocyanine(CoPc).The electronic interaction between the Cu NWs,CoPc,CO_(2) and CO_(2)RR intermediates were explored by density functional theory(dft)calculations.It was found that the selectivity and activity of CO_(2)RR towards C_(2)products on Cu NWs were considerably enhanced from 35.2%to 69.9%by surface decoration of CoPc.dft calculations revealed that CO_(2)RR can proceed in the interphase between Cu substrate and CoPc,and the CO_(2)RR intermediates could synergistically bond with both Cu and Co metal centre in CuNWs-CoPc,which favours the adsorption of CO_(2),CO and CO_(2)RR intermediates,thus reducing the free energy for CO-COcoupling towards C_(2)products.The synergistic interaction was further extended to phthalocyanine(Pc)and other metal phthalocyanine derivatives(MPc),where a relatively weaker synergistic interaction of COintermediates with MPc and Cu substrate and only a slight enhancement of CO_(2)RR towards C_(2) products were observed.This study demonstrates a synergistic catalysis pathway for CO_(2)RR,a novel perspective in interpreting the role of CoPc in enhancing the activity and selectivity of CO_(2)RR on Cu NWs,in contrast to the conventional tandem catalysis mechanism.

关键词： CO_(2)reduction reaction Raman spectroscopy Synergistic catalysis dft calculation

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