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Crystal Structure and Theoretical Energy Gap of 2-(2-((4-(Pyridin-2-yl)pyrimidin-2-yl)disulfanyl)pyrimidin-4-yl)pyridinium Hexafluorophosphate

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Chinese Journal of Structural Chemistry 2017年第2期36卷 229-235页

作者：陶涛赵煚珖曹晖 Jiangsu Key Laboratory of Atmospheric Environment monitoring and pollution control Collaborative Innovation Center of Atmospheric Environment and Equipment TechnologySchool of Environmental Science and Engineering Nanjing University of Information Science &Technology

The crystal structure of 2-（2-（（4-（pyridin-2-yl）pyrimidin-2-yl）disulfanyl）pyrimidin-4-yl）pyridinium hexafluorophosphate was obtained by X-ray single-crystal diffraction. This molecule crystallizes in monoclinic P2/c space group with a=6.219（1）, b=13.103（2）, c=13.059（2） , β=97.567（2）°, Z=2, the final R=0.0525 and w R=0.1434. The title compound was prepared successfully from 1,2-bis（4-（pyridin-3-yl）pyrimidin-2-yl）disulfane（BPPD）. TD-DFT computational studies on energy gaps and UV-Vis spectra of BPPD and the title compound have been carried out for comparisons. The resultant HOMO-LUMO gap of the BPPD compound is 4.45 e V, while that for the corresponding hexafluorophosphate salt is much smaller at 2.46 e V, which are in agreement with their UV-Vis absorptions.

关键词： resultant monoclinic pyrimidine torsion assembly conjugated octahedral salts heterocyclic tetra

Theoretical insights of the pharmaceutical compound fluoxetine in water:Role in direct photolysis and indirect photolysis by free radicals

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Journal of Environmental Sciences 2024年第8期142卷 269-278页

作者： Ying Lu Se Wang Yifan Shen School of Environmental Science and Engineering Collaborative Innovation Center of Atmospheric Environment and Equipment TechnologyJiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution ControlNanjing University of Information Science and TechnologyNanjing 210044China

The frequent detection of pharmaceutical compounds in the environment has led to a growing awareness,which may pose a major threat to the aquatic *** this study,photodegradation(direct and indirect photolysis)of two different dissociation states of fluoxetine(FLU)was investigated in water,mainly including the determination of photolytic transition states and products,and the mechanisms of indirect photodegradation with·OH,CO_(3)^(*-)and NO_(3)^(*).The main direct photolysis pathways are defluorination and C–C bond *** addition,the indirect photodegradation of FLU in water is mainly through the reactions with·OH and NO_(3)^(*),and the photodegradation reaction with CO_(3)^(*-)is relatively difficult to occur in the water *** results provide a theoretical basis for understanding the phototransformation process of FLU in the water environment and assessing its potential risk.

关键词： Fluoxetine Photochemical mechanism Direct photolysis Free radical reaction DFT

A monitoring-modeling approach to SO_4^(2-) and NO_3^- secondary conversion ratio estimation during haze periods in Beijing, China

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Journal of Environmental Sciences 2019年第4期31卷 293-302页

作者： Xiaoqi Wang Wei Wei Shuiyuan Cheng Chong Zhang Wenjiao Duan Key Laboratory of Beijing on Regional Air pollution control Beijing University of Technology collaborative innovation center of Beijing City Traffic Beijing University of Technology

SO_4^(2-) and NO_3^- are important chemical components of fine particulate matter(PM_(2.5)),especially during haze *** study selected two haze episodes in Beijing,China with similar meteorological conditions.A monitoring-modeling approach was developed to estimate the secondary conversion ratios of sulfur and nitrogen based on monitored and simulated *** showed that in Episode 1(24th–25th October,2014),the concentrations(proportions)of SO_4^(2-) and NO_3^- reached 35.1μg/m^3(14.9%) and 55.0μg/m^3(22.9%),while they reached 14.4μg/m^3(9.3%) and 59.1μg/m^3(38.1%)in Episode 2(26th–27th October,2017).A modeling system was applied to apportion Beijing's SO_4^(2-) and NO_3^- in primary and secondary SO_4^(2-)/NO_3^- emitted from local and regional ***,secondary conversion contributions considering the local and regional level were *** former primarily focused on Beijing atmospheric oxidation ability and the latter mainly considered the existence form of Beijing SO_4^(2-)/NO_3^- under the regional transport ***,secondary oxidation ratios were estimated through combining secondary conversion contribution coefficients for simulated and monitored *** regional level,sulfur oxidation ratios in polluted(clean)days during two sampling periods were0.57–0.72(0.07–0.52)and 0.74–0.80(0.08–0.61),nitrogen oxidation ratios were 0.20–0.29(0.05–0.15)and 0.34–0.38(0.02–0.29),indicating that atmospheric oxidation was enhanced when considering regional transport through 2014–*** the local level,sulfur oxidation ratios were 0.66–0.71(0.04–0.48)in haze(clean)days,while nitrogen oxidation ratios were0.16–0.29(0.02–0.16).The atmospheric oxidation ability markedly increased in PM_(2.5)pollution days,but changed only slightly between the two periods.

关键词： Haze periods SO42- and NO3- Secondary conversion Secondary oxidation ratio

From protonation & Li-rich contamination to grain-boundary segregation: Evaluations of solvent-free vs. wet routes on preparing Li_(7)La_(3)Zr_(2)O_(12) solid electrolyte

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Journal of Energy Chemistry 2022年第10期31卷 223-239,I0005页

作者： Xiao Huang Yang Lu Yajun Niu Jiawen Tang Yongjian Zhou Yan Yang Bingbing Tian SZU-NUS collaborative innovation center for Optoelectronic Science&Technology International Collaborative Laboratory of 2D Materials for Optoelectronics Science and Technology of Ministry of EducationInstitute of Microscale OptoelectronicsShenzhen UniversityShenzhen 518060GuangdongChina Beijing Key Laboratory of Green Chemical Reaction Engineering and Technology Department of Chemical EngineeringTsinghua UniversityBeijing 100084China collaborative innovation center for vessel pollution monitoring and control Dalian Maritime UniversityDalian 116026LiaoningChina

Garnet-type Li_(7)La_(3)Zr_(2)O_(12)(LLZO) has been recognized as a candidate solid electrolyte for high-safety Lianode based solid-state batteries because of its electro-chemical stability against Li-metal and high ionic conductivity. Solvent(e.g., isopropanol(IPA)) has been commonly applied for preparing LLZO powders and ceramics. However, the deterioration of the proton-exchange between LLZO and IPA/absorbed moisture during the mixing and tailoring route has aroused less attention. In this study, a solvent-free dry milling route was developed for preparing the LLZO powders and ceramics. For orthogonal four categories of samples prepared using solvent-free and IPA-assisted routes in the mixing and tailoring processes, the critical evaluation was conducted on the crystallinity, surficial morphology, and contamination of ascalcinated and as-tailored particles, the cross-sectional microstructure of green and sintered pellets,the morphology and electro-chemical properties of grain boundaries in ceramics, as well as the interfacial resistance and performance of Li anode based symmetric batteries. The wet route introduced Li-rich contaminations(e.g., Li OH·H)_(2)O and Li)_(2)CO)_(3)) onto the surfaces of LLZO particles and Li-Ta-O segregations at the adjacent and triangular grain boundaries. The LLZO solid electrolytes prepared through dry mixing in combination with the dry tailoring route without the use of any solvent were found to the optimal performance. The fundamental material properties in the whole LLZO preparation process were found, which are of guiding significance to the development of LLZO powder and ceramic production craft.

关键词： Li_(7)La_(3)Zr_(2)O_(12) Solid electrolyte Solvent-free procedure Ion-exchange Grain boundary Fundamental material properties

Catalyst–Support Interaction in Polyaniline‑Supported Ni_(3)Fe Oxide to Boost Oxygen Evolution Activities for Rechargeable Zn‑Air Batteries

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Nano-Micro Letters 2025年第1期17卷 176-190页

作者： Xiaohong Zou Qian Lu Mingcong Tang Jie Wu Kouer Zhang Wenzhi Li Yunxia Hu Xiaomin Xu Xiao Zhang Zongping Shao Liang An Department of Mechanical Engineering The Hong Kong Polytechnic UniversityHung HomKowloonHong Kong SARPeople’s Republic of China Jiangsu Key Laboratory of Atmospheric Environment monitoring and pollution control Jiangsu Collaborative Innovation Center of Atmospheric Environment and Equipment TechnologySchool of Environmental Science and TechnologyNanjing University of Information Science and TechnologyNanjing 210044People’s Republic of China Department of Chemistry The Chinese University of Hong KongMa Lin BuildingShatinHong Kong SAR 999077People’s Republic of China WA School of Mines:Minerals Energy and Chemical Engineering(WASM‑MECE)Curtin UniversityPerthWA 6102Australia Research Institute for Advanced Manufacturing The Hong Kong Polytechnic UniversityHung HomKowloonHong Kong SARPeople’s Republic of China Research Institute for Smart Energy The Hong Kong Polytechnic UniversityHung HomKowloonHong Kong SARPeople’s Republic of China

Catalyst–support interaction plays a crucial role in improving the catalytic activity of oxygen evolution reaction(OER).Here we modulate the catalyst–support interaction in polyaniline-supported Ni_(3)Fe oxide(Ni_(3)Fe oxide/PANI)with a robust hetero-interface,which significantly improves oxygen evolution activities with an overpotential of 270 mV at 10 mA cm^(-2)and specific activity of 2.08 mA cm_(ECSA)^(-2)at overpotential of 300 mV,3.84-fold that of Ni_(3)Fe *** is revealed that the catalyst–support interaction between Ni_(3)Fe oxide and PANI support enhances the Ni–O covalency via the interfacial Ni–N bond,thus promoting the charge and mass transfer on Ni_(3)Fe *** the excellent activity and stability,rechargeable Zn-air batteries with optimum Ni_(3)Fe oxide/PANI are assembled,delivering a low charge voltage of 1.95 V to cycle for 400 h at 10 mA cm^(-2).The regulation of the effect of catalyst–support interaction on catalytic activity provides new possibilities for the future design of highly efficient OER catalysts.

关键词： Catalyst-support interaction Supported catalysts Heterointerface Oxygen evolution reaction Zn-air batteries

The Physical Chemistry for the Self-assembly of Peptide Hydrogels

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Chinese Journal of Polymer Science 2018年第3期36卷 366-378页

作者： Ying Li Yi Cao collaborative innovation center of Atmospheric Environment and Equipment Technology School of Environmental Science and EngineeringJiangsu Engineering Technology Research Centre of Environmental Cleaning MaterialsJiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution ControlJiangsu Joint Laboratory of Atmaspheric Pollution ControlNanjing University of Information Science&TechnologyNanjing 210044China collaborative innovation center of Advanced Microstrucures National Laboratony of Solid State MicrostrucureDepartment of PhysicsNanjing UniversityNanjing 210093China

Peptide hydrogels have been widely used for diverse biomedical applications. However, our current understanding of the physical principles underlying the self-assembly process is still limited. In this review, we summarize our current understanding on the physical chemistry principles from the basic interactions that drive the self-assembly process to the energy landscapes that dictate the thermodynamics and kinetics of the process. We discuss the effect of different factors that affect the kinetics of the self-assembly of peptide fibrils and how this is related to the macroscopic gelation process. We provide our understanding on the molecular origin of the complex and rugged energy landscape for the self-assembly of peptide hydrogels. The hierarchical self-assembled structures and the diverse self-assembling mechanism make it difficult and challenging to rationally design the physical and chemical properties of peptide hydrogels at the molecular revel. We also give our personal perspective to the potential future directions in this field.

关键词： Hydrogel Peptide Self-assembly Kinetics Thermodynamics

Seasonal variations, temperature dependence, and sources of size-resolved PM components in Nanjing, east China

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Journal of Environmental Sciences 2022年第11期34卷 175-186页

作者： Mingjie Xie Wei Feng Shuyan He Qin’geng Wang collaborative innovation center of Atmospheric Environment and Equipment Technology Jiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution ControlSchool of Environmental Science and EngineeringNanjing University of Information Science&TechnologyNanjing 210044China State Key Laboratory of pollution control and Resources Reuse School of the EnvironmentNanjing UniversityNanjing 210023China

Size-segregated ambient particulate matter(PM) samples were collected seasonally in suburban Nanjing of east China from 2016 to 2017 and chemically speciated. In both fine( 2.1 μm, PM>2.1) PM, organic carbon(OC) accounted for the highest fractions(26.9% ± 10.9% and 23.1% ± 9.35%) of all measured species, and NO3-lead in average concentrations of water-soluble inorganic ions(WSIIs). The size distributions of measured components were parameterized using geometric mean diameter(GMD). GMD values of NO_(3)^(-), Cl^(-), OC, and PM for the whole size range varied from 2.1μm in warm seasons, which was due to the fact that the size distributions of semi-volatile components(e.g., NH4NO3, NH4Cl, and OC) had a dependency on the ambient *** OC, elemental carbon(EC), and elements, NH_(4)^(+), NO_(3)^(-), and SO_(4)^(2-)exhibited an increase trend in GMD values with relative humidity, indicating that the hygroscopic growth might also play a role in driving seasonal changes of PM size distributions. Positive matrix factorization was performed using compositional data of fine and coarse particles, respectively. The secondary formation of inorganic salts contributing to the majority(> 70%) of fine PM and 20.2% ± 19.9% of speciated coarse PM. The remaining coarse PM content was attributed to a variety of dust sources. Considering that coarse and fine PM had comparable mass concentrations, more attention should be paid to local dust emissions in future air quality plans.

关键词： Particulate matter Size distribution Seasonal variation Semi-volatility Source apportionment

Effect of sulfate on Cu(Ⅱ)sorption to polymer-supported nano-hydrated ferric oxides:Experimental and modeling studies

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Chinese Journal of Chemical Engineering 2021年第5期34卷 319-326页

作者： Wenxiang Ni Luyang Yang Xiaolin Zhang Hui Qiu collaborative innovation center of Atmospheric Environment and Equipment Technology Jiangsu Key Laboratory of Atmospheric Environment Monitoring and PollutionControlSchool of Environmental Science and EngineeringNanjing University of Information Science&TechnologyNanjing 210044China State Key Laboratory of pollution control and Resource Reuse School of the EnvironmentNanjing UniversityNanjing 210023China

Incorporating of hydrous ferric oxide(HFO)inside porous supports with large sizes has become an effective way to decontaminate the water from heavy *** anions like sulfate are usually present in high concentrations in water,and might greatly affect adsorption behavior of hybrid ***,a polymer-based HFO-CPS was fabricated by encapsulating nano-HFO inside a chloromethylated polystyrene polymer(CPS)and the reactivity of HFO-CPS with Cu(Ⅱ)was evaluated in the presence of sulfate *** complexation theory was firstly employed to describe the effect of sulfate on Cu(Ⅱ)adsorption edges of hybrid HFO-CPS,where constant capacitance model(CCM)was *** available weak adsorption site Fe_((2))OH of hybrid HFO-CPS was found to decrease from 20% Fe to 5% Fe,which might be caused by the pore plugging effect after HFO *** the assumption that a ternary complex was formed,the effect of sulfate on Cu(Ⅱ)adsorption by HFO-CPS were successfully described by CCM using the optimized Fe_((2))OH site under different sulfate concentrations(1 or 10 mmol·L^(-1))and Cu/Fe ratios(0.0042 or 0.0252).It is confirmed that the formation of FeOHCuSO4 ternary surface complexes played an important role in enhancing Cu(Ⅱ)adsorption on HFO-CPS in the presence of sulfate.

关键词： Iron oxides Polymer Sulfate Adsorption Ternary complex

Mn-Ce-Nb-O_x/P84 catalytic filters prepared by a novel method for simultaneous removal of particulates and NO

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Journal of Rare Earths 2019年第3期37卷 273-281页

作者： Bo Yang Qiong Huang Mindong Chen Yuesong Shen Shemin Zhu Jiangsu collaborative innovation center of Atmospheric Environment and Equipment Technology (CICAEET) Jiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution Control School of Environmental Science and Engineering Nanjing University of Information Science & Technology Jiangsu National Synergetic innovation center for Advanced Materials (SICAM) College of Materials Science and Engineering Nanjing Tech University

The Mn-Ce-Nb-O_x/P84 catalytic filter for removal of particulates and NO simultaneous was prepared by a novel method(foam coating method). The process parameters including the concentrations of PTFE emulsion, particle size of catalyst and calcination temperature for preparation of catalytic filters were analyzed. In addition, the physical properties and performance for removal of NO(NH_3-SCR) and particulates of Mn-Ce-Nb-O_x/P84 catalytic filter prepared under the optimized parameters, were also systematic studied. Results show that the process parameters had significant influences on stability and performance of catalytic filter, The Mn-Ce-Nb-O_x/P84 catalytic filter prepared by foam coating method under the optimized parameters, has satisfactory physical properties and catalytic performance for removal of NO and particulates at 140-220 ℃. The NO removal efficiency of catalytic filter can reach95.3% at 200 ℃ as the catalyst loading amount is 450 g/m^2, Moreover,the dust removal efficiency of MnGe-Nb-O_x/P84 catalytic filter reaches as high as 99.98%, and the PM2.5 removal efficiency also reaches99.98%. The anti-sulfur performance of Mn-Ce-Nb-O_x catalytic filter is also attractive, after injecting150 ppm SO_2, the NO removal efficiency still retains up to 85%. It is indicated that the foam coating method can not only make a bond of high strength between catalyst and filter, but also make the catalytic filter possessing an excellent and stable performance for removal of NO and particulates.

关键词： Foam coating method Simultaneous removal Mn-Ce-Nb-O_x/P84 catalytic filters NO Particulates Preparation method