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Understanding the interfacial properties of benzene alkylation with 1-dodecene catalyzed by immobilized chloroaluminate ionic liquids using molecular dynamics simulation

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Green chemical engineering 2023年第3期4卷 338-345页

作者： Weizhong Zheng Jialei Sha Weizhen Sun Ling Zhao State Key Laboratory of Chemical Engineering School of Chemical EngineeringEast China University of Science and TechnologyShanghai200237China

Benzene alkylation catalyzed by immobilized ionic liquids(ILs)on solid carriers is considered as a heterogeneous reaction,in which the interfacial properties play an important ***,the interfacial characteristics between benzene/1-dodecene mixture and immobilized chloroaluminate ILs with different alkyl chain length on the silica substrate were investigated by molecular dynamics *** grafted ILs can obviously promote the enrichment of benzene near the interface,leading to a higher ratio of benzene to dodecene,and the interfacial width increases slightly with increased alkyl chain of grafted *** the same time,the grafted cations can also enhance the benzene diffusion and suppress the dodecene diffusion at the interface,which probably helps to inhibit the inactivation of *** work provides deeply insights into the rational design of novel immo-bilized ILs catalysts for the benzene alkylation.

关键词： Benzene alkylation Interfacial property Molecular dynamics simulation Immobilized ionic liquids

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Donor-acceptor covalent organic frameworks-confined ultrafine bimetallic Pt-based nanoclusters for enhanced photocatalytic H_(2)generation

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Nano Research 2024年第7期17卷 5835-5844页

作者： Yu Liu Yawen Shi Hua Wang Shengbo Zhang Collaborative Innovation Center of Chemical Science and Engineering(Tianjin) Key Laboratory for Green Chemical Technology of the Ministry of EducationSchool of Chemical Engineering and TechnologyTianjin UniversityTianjin 300350China School of Environmental Science and Engineering Tianjin Key Laboratory of Biomass/Wastes UtilizationTianjin UniversityTianjin 300350China

Photocatalytic hydrogen generation from hydrogen storage media is an effective and promising approach for the green hydrogen industry as well as for achieving carbon neutrality ***,the lower photocatalytic efficiency due to the limited light trapping capacity,low electron transfer rate,and severe aggregation of nanoparticles caused by high surface energy seriously restricts their practical ***,we constructed a series of donor–acceptor(D–A)type covalent organic frameworks to confine ultrafine bimetallic Pt-based nanoclusters for photocatalytic hydrogen generation from ammonia borane(AB)*** visible light irradiation at 20℃,PtCo_(2)@covalent organic framework(COF)showed the highest photocatalytic activity with a turnover frequency(TOF)of 486 min−*** and density functional theory(DFT)calculations reveal that the high catalytic activity is mainly attributed to the strong electronic interactions between D–A type COF and ultrafine PtCo_(2)***,the D–A type COF can significantly enhance the light-trapping ability by fine-tuning the electron-acceptor type in the framework,and accelerate the photogenerated electron transfer from D–A type COF to PtCo_(2)nanocluster,which promotes the adsorption and activation of H_(2)O and AB molecules and accelerates hydrogen ***,PtCo_(2)@COF also exhibited ultra-high durability due to the significantly enhanced resistance to nanocluster aggregation caused by the nanopore confinement effect of D–A type *** believe that this work will provide a theoretical guide for the rational design of efficient D–A COFbased catalysts for photocatalysis.

关键词： light trapping electron transfer donor-acceptor covalent organic frameworks(D-A COFs) bimetallic nanoclusters photocatalysis

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Dendrimer-induced synthesis of porous organosilica capsules for enzyme encapsulation

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Frontiers of chemical Science and engineering 2024年第4期18卷 41-48页

作者： Ziyi Chu Boyu Zhang Zhenhua Wu Jiaxu Zhang Yiran Cheng Xueying Wang Jiafu Shi Zhongyi Jiang School of Environmental Science&Engineering Tianjin UniversityTianjin 300072China Collaborative Innovation Center of Chemical Science and Engineering Tianjin 300072China State Key Laboratory of Biochemical Engineering Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China Key Laboratory for Green Chemical Technology of Ministry of Education School of Chemical Engineering and TechnologyTianjin UniversityTianjin 300072China

Organic matter-induced mineralization is a green and versatile method for synthesizing hybrid nanostructured materials,where the material properties are mainly influenced by the species of natural biomolecules,linear synthetic polymer,or small molecules,limiting their ***,we adopted dendrimer poly(amidoamine)(PAMAM)as the inducer to synthesize organosilica-PAMAM network(OSPN)capsules for mannose isomerase(MIase)encapsulation based on a hard-templating *** structure of OSPN capsules can be precisely regulated by adjusting the molecular weight and concentration of PAMAM,thereby demonstrating a substantial impact on the kinetic behavior of the MIase@OSPN *** MIase@OSPN system was used for catalytic production of mannose from Dfructose.A mannose yield of 22.24% was obtained,which is higher than that of MIase in organosilica network capsules and similar to that of the free *** overall catalytic efficiency(kcat/Km)of the MIase@OSPN system for the substrate D-fructose was up to 0.556 s^(-1)·mmol^(-1)·***,the MIase@OSPN system showed excellent stability and recyclability,maintaining more than 50% of the yield even after 12 cycles.

关键词： enzyme immobilization enzyme catalysis organosilica networks capsules sugar biosynthesis

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In situ growth of iron incorporated Ni_(3)S_(2)nanosheet on nickel foam in mediating electron transfer to peroxymonosulfate for pollutant abatement

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Journal of Environmental Sciences 2025年第4期150卷 704-718页

作者： Yunjin Yao Zhongming Tao Hongwei Hu Lijie Zhang Ziwei Ma Yaoyao Wang Shiyang Lin Shaobin Wang Anhui Province Key Laboratory of Advanced Catalytic Materials and Reaction Engineering School of Chemistry and Chemical EngineeringHefei University of TechnologyHefei 230009China School of Chemical Engineering The University of AdelaideSA 5005Australia

Catalytic oxidation of organic pollutants is a well-known and effective technique for pollutant ***,this method is significantly hindered in practical applications by the lowefficiency and difficult recovery of the catalysts in a powdery ***,a three-dimensional(3D)framework of Fe-incorporated Ni_(3)S_(2)nanosheets in-situ grown on Ni foam(Fe-Ni_(3)S_(2)@NF)was fabricated by a facile two-step hydrothermal process and applied to trigger peroxymonosulfate(PMS)oxidation of organic compounds inwater.A homogeneous growth environment enabled the uniform and scalable growth of Fe-Ni_(3)S_(2)nanosheets on the Ni ***-Ni_(3)S_(2)@NF possessed outstanding activity and durability in activating PMS,as it effectively facilitated electron transfer from organic pollutants to ***-Ni_(3)S_(2)@NF initially supplied electrons to PMS,causing the catalyst to undergo oxidation,and subsequently accepted electrons from organic compounds,returning to its initial *** introduction of Fe into the Ni_(3)S_(2)lattice enhanced electrical conductivity,promoting mediated electron transfer between PMS and organic *** 3D conductive Ni foam provided an ideal platform for the nucleation and growth of Fe-Ni_(3)S_(2),accelerating pollutant abatement due to its porous structure and high ***,its monolithic nature simplified the catalyst recycling process.A continuous flow packed-bed reactor by encapsulating Fe-Ni_(3)S_(2)@NF catalyst achieved complete pollutant abatement with continuous operation for 240 h,highlighting its immense potential for practical environmental *** study presents a facile synthesis method for creating a novel type of monolithic catalyst with high activity and durability for decontamination through Fenton-like processes.

关键词： Nickel foam Organic pollutants Persulfate activation Non-radical pathway Electron transfer

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Bionic breathable open framework ionomer for medium-temperature fuel cells

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Science China Chemistry 2025年第2期68卷 407-408页

作者： Zidong Wei State Key Laboratory of Advanced Chemical Power Sources School of Chemistry&Chemical EngineeringChongqing UniversityChongqing 400044China

Hydrogen,a green and sustainable energy source characterized by its abundance,zero emission,and high-volumetric energy density,is widely recognized as the fuel of the future and a crucial driver of the global energy *** exchange membrane fuel cells(PEMFCs),renowned for their high energy conversion efficiency,environmental compatibility,and low noise,have become pivotal in hydrogen energy applications[1,2].As the demand for clean energy increases across various application scenarios,expectations for fuel cells to achieve high output power density,simplified thermal management,and improved tolerance to impurity gases are growing.A promising solution is to increase the operating temperature to develop medium-temperature PEMFCs(MT PEMFCs),which bridges the gap between low-temperature fuel cells and high-temperature phosphoric acid fuel *** approach significantly enhances catalyst activity and theoretically improves electrochemical reaction kinetics[3].Elevated temperatures also reduce heat rejection,leading to simplified thermal management systems,and enhance the catalyst’s resistance to gas impurities such as carbon monoxide,thereby broadening the range of usable hydrogen sources[3].

关键词： transition simplified catalyst

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Investigation of photoelectrocatalytic degradation mechanism of methylene blue by a-Fe_(2)O_(3) nanorods array

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Chinese Journal of chemical engineering 2023年第5期57卷 162-172页

作者： Yaqiao Liu Shuozhen Hu Xinsheng Zhang Shigang Sun State Key Laboratory of Chemical Engineering School of Chemical EngineeringEast China University of Science and TechnologyShanghai 200237China State Key Laboratory of Physical Chemistry of Solid Surfaces College of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005China

Efficiently and thoroughly degrading organic dyes in wastewater is of great importance and ***,vertically oriented mesoporous a-Fe_(2)O_(3)nanorods array(a-Fe_(2)O_(3)-NA)is directly grown on fluorine-doped tin oxide(FTO)glass and employed as the photoanode for photoelectrocatalytic degradation of methylene blue simulated dye *** Ovsites on the a-Fe_(2)O_(3)-NA surface are the active sites for methylene blue(MB)*** transfer from the adsorbed MB to Fe-O is *** with electrocatalytic and photocatalytic degradation processes,the photoelectrocatalytic(PEC)process exhibited the best degrading performance and the largest kinetic ***,superoxide free radicals,and photo-generated holes play a jointly leading role in the PEC degradation.A possible degrading pathway is suggested by liquid chromatography-mass spectroscopy *** work demonstrates that photoelectrocatalysis by a-Fe_(2)O_(3)-NA has a remarkable superiority over photocatalysis and electrocatalysis in MB *** in-depth investigation of photoelectrocatalytic degradation mechanism in this study is meaningful for organic wastewater treatment.

关键词： a-Fe_(2)O_(3)nanorods array Methylene blue Photoelectrocatalytic degradation mechanism Free radicals Photo-generated holes

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Suppression of current-induced membrane discharge of bipolar membranes by regulating ion crossover transport

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Journal of Energy Chemistry 2024年第9期96卷 387-395页

作者： Tingting Yu Haolan Tao Jingkun Li Cheng Lian Honglai Liu State Key Laboratory of Chemical Engineering Shanghai Engineering Research Center of Hierarchical NanomaterialsSchool of Chemical EngineeringEast China University of Science and TechnologyShanghai 200237China School of Chemistry and Molecular Engineering East China University of Science and TechnologyShanghai 200237China

Bipolar membranes(BPMs)exhibit the unique capability to regulate the operating environment of electrochemical system through the water dissociation-combination ***,the industrial utilization of BPMs is limited by instability and serious energy *** current-induced membrane discharge(CIMD)at high-current conditions has a negative influence on the performance of anion-exchange membranes,but the underlying ion transport mechanisms in the BPMs remain ***,the CIMD-coupled Poisson-Nernst-Planck(PNP)equations are used to explore the ion transport mechanisms in the BPMs for both reverse bias and forward bias at neutral and acid-base *** is demonstrated that the CIMD effect in the reverse-bias mode can be suppressed by enhancing the diffusive transport of salt counter-ions(Na^(+)and Cl^(−))into the BPMs,and that in the forward-bias mode with acid-base electrolytes can be suppressed by matching the transport rate of water counter-ions(H_(3)O^(+)and OH^(−)).Suppressing the CIMD can promote the water dissociation in the reverse-bias mode,as well as overcome the plateau of limiting current density and reduce the interfacial blockage of salt co-ions(Cl^(−))in the anion-exchange layer in the forward-bias mode with acid-base *** work highlights the importance of regulating ion crossover transport on improving the performance of BPMs.

关键词： Bipolar membranes Current-induced membrane discharge Salt ion crossover Diffusion-migration-reaction process

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High throughput screening of single atomic catalysts with optimized local structures for the electrochemical oxygen reduction by machine learning

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Journal of Energy Chemistry 2023年第6期81卷 349-357,I0009页

作者： Hao Sun Yizhe Li Liyao Gao Mengyao Chang Xiangrong Jin Boyuan Li Qingzhen Xu Wen Liu Mingyue Zhou Xiaoming Sun State Key Laboratory of Chemical Resource Engineering College of ChemistryBeijing University of Chemical TechnologyBeijing 100029China Beijing Key Laboratory of Green Chemical Reaction Engineering and Technology Department of Chemical EngineeringTsinghua UniversityBeijing 100084China

Single atomic catalysts(SACs),especially metal-nitrogen doped carbon(M-NC)catalysts,have been extensively explored for the electrochemical oxygen reduction reaction(ORR),owing to their high activity and atomic utilization ***,there is still a lack of systematic screening and optimization of local structures surrounding active centers of SACs for ORR as the local coordination has an essential impact on their electronic structures and catalytic ***,we systematic study the ORR catalytic performance of M-NC SACs with different central metals and environmental atoms in the first and second coordination sphere by using density functional theory(DFT)calculation and machine learning(ML).The geometric and electronic informed overpotential model(GEIOM)based on random forest algorithm showed the highest accuracy,and its R^(2) and root mean square errors(RMSE)were 0.96 and 0.21,respectively.30 potential high-performance catalysts were screened out by GEIOM,and the RMSE of the predicted result was only 0.12 *** work not only helps us fast screen high-performance catalysts,but also provides a low-cost way to improve the accuracy of ML models.

关键词： Single atomic catalysts Coordination sphere High throughput screening Machine learning Oxygen reduction reaction

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Regulation of solvation structure and the cooperation environment of potassium bonds for wider-temperature adaptive potassium storage

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Rare Metals 2024年第4期43卷 1610-1621页

作者： Bing-Bing Liu Yi-Hui Liu You-Bin Zhang Zhen-Guo Qi Guo-Hui Qin State Key Laboratory Base for Eco-Chemical Engineering College of Chemical EngineeringQingdao University of Science and TechnologyQingdao266042China Shandong Synergetic Innovation Center of Ecological and Chemical Engineering Qingdao266042China

Antimony selenide(Sb_(2)Se_(3))is one of the perspective candidates for potassium-ion batteries due to its advanced virtues stem including featured high capacity,fertile reserves and the relative narrow band *** the unique advantages,it is still plagued by the unstable interface compatibility and poor wider-temperature *** optimization of microstructure and the construction of inorganic-organic hybrids with a low desolvation barrier and rapid kinetics behaviors are efficient to address these *** Sb_(2)Se_(3)nanorods enclosed by the S-doped carbon layer(SC),further crosslinked by the poly(N-isopropylacrylamide)(PM)film(PM@Sb_(2)Se_(3)@SC),were artificially fabricated,and it displays the enrichment ion aggregated model as well as contacted ion pair state,the well-tailored cooperation environment of potassium bonds,assuring a homogeneous potassium deposition and an excellent widertemperature *** complicated experimental studies and theoretical calculations authenticate the synergistic effects of geometric conformation and compositional design for the tremendously enhanced potassium ***,the full device over PM@Sb_(2)Se_(3)@SC anode and the potassium Prussian blue cathode manifests impressively durable cycling life and wider-temperature adaptability,verifying the glorious contribution from the finely manipulation in solvation structure and potassium bonds to enhancing the potassium storage behaviors.

关键词： Anode Sb_(2)Se_(3) rods Interface compatibility Inorganic-organic electrode Potassium ion battery

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Antibonding orbital tailor and stress relief engineering for FeS_(2)complex toward superior sodium storage

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Rare Metals 2024年第10期43卷 5048-5059页

作者： You-Bin Zhang Zhen-Guo Qi Fu-Sheng Liu Guo-Hui Qin State Key Laboratory Base for Eco-Chemical Engineering College of Chemical EngineeringQingdao University of Science and TechnologyQingdao 266042China Shandong Synergetic Innovation Center of Ecological and Chemical Engineering Qingdao 266042China

The sluggish kinetics behaviors and vast volume variations of Na^(+)hosts to FeS_(2)anode involved intercalation,and conversion reactions plague its applicability of sodium-ion batteries(SIBs).Here,a significantly expedited kinetics via cation intercalation and considerably relieved stress accumulation by constructing the concave scaffold protector are approached for FeS_(2)*** Mn^(2+)intercalation into FeS_(2),a new stable Mn-FeS_(2)was generated with distorted coordination;elevated antibonding orbital occupancy and lowed d band center to the release of more free Na^(+)were achieved,which was further encapsulated by hollow bowl-like carbon spheres(BC)This cation intercalation and concave morphology strategies confer Mn-FeS_(2)@BC significantly enhanced electron ion transport kinetics via reversed electron transfer to FeS_(2)fast desolvation kinetics,and evidently depressed structural deformation during Na^(+)insertion and ***,Mn-FeS_(2)@BC delivers the longevity and stable Na^(+)storage capacity in both half and full cell ***,Mn-FeS_(2)@BC also displays excellen adaptability in a wider temperature *** work proposes new views into the deep regulation of electrochemical performance of transition metal anodes via intercalation chemistry and concave engineering.

关键词： FeS_(2) Intercalation chemistry Concave engineering Sodium capture

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