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Prediction model on hydrolysis kinetics of phthalate monoester:A density functional theory study

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Journal of environmental sciences 2024年第1期135卷 51-58页

作者： Tong Xu Jingwen Chen Deming Xia Weihao Tang Jiansheng Cui Chun Liu Shuangjiang Li College of environmental Science and Engineering Hebei University of Science and TechnologyShijiazhuang 050000China Key Laboratory of Industrial Ecology and environmental Engineering(Ministry of Education) School of Environmental Science and TechnologyDalian University of TechnologyDalian 116024China National-Regional Joint Engineering Research Center for Soil Pollution Control and Remediation in South China Guangdong Key Laboratory of Integrated Agro-environmental Pollution Control and ManagementInstitute of Eco-environmental and Soil SciencesGuangdong Academy of SciencesGuangzhou 510650China

As primary degradation products of phthalate esters,phthalate monoesters(MPEs)have been widely detected in various aquatic environments and drawn growing toxicological *** kinetics that is of importance for assessing environmental persistence of chemicals remain elusive for ***,kinetics of base-catalyzed and neutral hydrolysis for 18 MPEs with different leaving groups was investigated by density functional theory *** indicate that MPEs with leaving groups having p Kaof<10 prefer dissociative transition *** are more persistent than their parents,and their hydrolysis half-lives were calculated to vary from 3.4 min to 79.2 years(p H=7–9).A quantitative structure-activity relationship model was developed for predicting the hydrolysis kinetics *** was found that p Kaof the leaving groups and electronegativity of the MPEs are key factors determining the hydrolysis *** work may lay a theoretical foundation for better understanding the chemical process that governs MPE persistence in aquatic environments.

关键词： Phthalate monoesters Phthalate esters Hydrolysis Density functional theory Quantitative structure-activity relationship

Insights into photocatalytic mechanism over a novel Cu2WS4/MoS2 S-scheme heterojunction

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Rare Metals 2024年第7期43卷 3118-3133页

作者： Wei Zhao Ji-Hui Cao Jun-Jie Liao Yun Liu Xiao-Jun Zeng Jun-Yu Shen Xue-Kun Hong Yang Guo He-Hua Zeng Ya-Zi Liu school of Materials Engineering Jiangsu Key Laboratory of Advanced Functional MaterialsSchool of Electronic and Information EngineeringChangshu Institute of Technology school of Chemistry and Chemical Engineering Changji University State environmental Protection Key Laboratory of Soil environmental Management and Pollution Control Ministry of Ecology and EnvironmentNanjing Institute of Environmental Sciences school of Environment Jiangsu Engineering Lab of Water and Soil Eco-RemediationNanjing Normal University Department of Chemical Engineering Curtin University

A novel efficient Cu2WS4/MoS2step-scheme（S-scheme） heterojunction photocatalyst was constructed for the first time and applied in the removal of environmental *** the as-prepared photocatalysts,the Cu2WS4/MoS2-8 % heterojunc tion photoc atalyst demonstrates the optimal photocatalytic performance,with the catalytic oxidation efficiency of tetracycline（TC） and the catalytic reduction efficiency of Cr6+reaching 93.3%and 82.1 %,*** excellent catalytic properties of Cu2WS4/MoS2heterojunction photocatalysts are attributed to the effective separation pathways of charges and the presence of S-scheme heterojunctions,together with stronger redox *** is speculated that the photogenerated carrier migration path of the Cu2WS4/MoS2catalyst follows the typical S-scheme photocatalytic mechanism,which is verified by the in-depth experimental study and simulated calculations including the electron paramagnetic resonance（EPR） analysis,free radical quenching experiments,charge density distribution,and simulated built-in electric field formation at the interface,which acts as driving force to promote the separation of photoinduced electrons and ***,the photocatalytic mechanism of S-scheme photogenerated carrier migration for the Cu2WS4/MoS2catalyst is revealed based on the systematic experimental techniques and simulated calculations,accounting for its superior photocatalytic oxidation and reduction *** study provides inspiring implications to develop high-efficient S-scheme photocatalytic systems for versatile applications in solarenergy conversion.

关键词： Cu 2 WS 4 /MoS 2 S-scheme Heterojunction Photocatalysis

A probe into the acid deposition mitigation path in China over the last four decades and beyond

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National Science Review 2024年第4期11卷 84-92页

作者： Qian Yu Xiaodong Ge Haotian Zheng Jia Xing Lei Duan Dongwei Lv Dian Ding Zhaoxin Dong Yisheng Sun Posch Maximilian Danni Xie Yu Zhao Bin Zhao Shuxiao Wang Jan Mulder Thorj?rn Larssen Jiming Hao State Key Laboratory of environmental Simulation and Pollution Control School of EnvironmentTsinghua University State Key Laboratory of Pollution Control &Resource Reuse and school of the Environment Nanjing University State environmental Protection Key Laboratory of Sources and Control of Air Pollution Complex School of EnvironmentTsinghua University International Institute for Applied System Analysis(IIASA) school of Land Engineering Chang'an University Faculty of environmental sciences and Natural Resource Management Norwegian University of Life Sciences Norwegian Institute for Water Research

China currently has the highest acid deposition globally, yet research on its status, impacts, causes and controls is lacking. Here, we compiled data and calculated critical loads regarding acid deposition. The results showed that the abatement measures in China have achieved a sharp decline in the emissions of acidifying pollutants and a continuous recovery of precipitation p H, despite the drastic growth in the economy and energy consumption. However, the risk of ecological acidification and eutrophication showed no significant decrease. With similar emission reductions, the decline in areas at risk of acidification in China(7.0%) lags behind those in Europe(20%) or the USA(15%). This was because, unlike Europe and the USA, China's abatement strategies primarily target air quality improvement rather than mitigating ecological impacts. Given that the area with the risk of eutrophication induced by nitrogen deposition remained at 13%of the country even under the scenario of achieving the dual targets of air quality and carbon dioxide mitigation in 2035, we explored an enhanced ammonia abatement pathway. With a further 27% reduction in ammonia by 2035, China could largely eliminate the impacts of acid deposition. This research serves as a valuable reference for China's future acid deposition control and for other nations facing similar challenges.

关键词： acid deposition critical loads acidification eutrophication ammonia abatement

Hydrothermally stable metal oxide-zeolite composite catalysts for low-temperature NO_(x) reduction with improved N_(2) selectivity

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Chinese Chemical Letters 2024年第6期35卷 515-523页

作者： Lijun Yan Shiqi Chen Penglu Wang Xiangyu Liu Lupeng Han Tingting Yan Yuejin Li Dengsong Zhang school of environmental and Chemical Engineering International Joint Laboratory of Catalytic ChemistryCollege of SciencesShanghai UniversityShanghai 200444China BASF environmental Catalyst and Metal Solutions IselinNJ 08830United States

Development of hydrothermally stable,low-temperature catalysts for controlling nitrogen oxides emissions from mobile sources remains an urgent *** have prepared a metal oxide-zeolite composite catalyst by depositing Mn active species on a mixture support of CeO_(2)/Al_(2)O_(3) and *** composite catalyst is hydrothermally stable and shows improved low-temperature SCR activity and significantly reduced N_(2)O formation than the corresponding metal oxide *** with a Cu-CHA catalyst,the composite catalyst has a faster response to NH_(3) injection and less NH_(3) *** characterization results reveal that such an oxide-zeolite composite catalyst contains more acidic sites and Mn^(3+)species as a result of oxide-zeolite interaction,and this interaction leads to the generation of more NH_(4)^(+)species bound to the Br?nsted acid sites and more reactive NOxspecies absorbed on the Mn ***,we report our mechanistic understanding of the oxide-zeolite composite catalyst and its molecular pathway for improving the low-temperature activity and N_(2) selectivity for NH_(3)-SCR ***,this work may provide an alternative methodology for low-temperature NO_(x) control from diesel vehicles.

关键词： Selective catalytic reduction Mn-based catalysts Hydrothermal stability N_(2) selectivity

Structural insight into the dual-antagonistic mechanism of AB928 on adenosine A_(2)receptors

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Science China(Life sciences) 2024年第5期67卷 986-995页

作者： Yuan Weng Xinyu Yang Qiansen Zhang Ying Chen Yueming Xu Chenyu Zhu Qiong Xie Yonghui Wang Huaiyu Yang Mingyao Liu Weiqiang Lu Gaojie Song Shanghai Key Laboratory of Regulatory biology Institute of Biomedical Sciences and School of Life SciencesEast China Normal UniversityShanghai 200241China Department of Medicinal Chemistry School of PharmacyFudan UniversityShanghai 201203China

The adenosine subfamily G protein-coupled receptors A_(2A)R and A_(2B)R have been identified as promising cancer immunotherapy *** of the A_(2A)R/A_(2B)R dual antagonists,AB928,has progressed to a phaseⅡclinical trial to treat rectal ***,the precise mechanism underlying its dual-antagonistic properties remains ***,we report crystal structures of the A_(2A)R complexed with AB928 and a selective A_(2A)R antagonist *** structures revealed a common binding mode on A_(2A)R,wherein the ligands established extensive interactions with residues from the orthosteric and secondary *** contrast,the cAMP assay and A_(2A)R and A_(2B)R molecular dynamics simulations indicated that the ligands adopted distinct binding modes on A_(2B)*** analysis of their chemical structures suggested that AB928 readily adapted to the A_(2B)R pocket,while 2-118 did not due to intrinsic *** disparity potentially accounted for the difference in inhibitory efficacy between A_(2B)R and A_(2A)*** study serves as a valuable structural template for the future development of selective or dual inhibitors targeting A_(2A)R/A_(2B)R for cancer therapy.

关键词： adenosine receptor A2AR A2BR inhibitor dual-antagonism drug discovery

Developing the new soil science——Advice for early-career soil scientists

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Pedosphere 2024年第1期34卷 3-4页

作者： Alex McBRATNEY Sydney Institute of Agriculture&school of Life and environmental sciences The University of SydneySydney NSW 2006Australia

Confucius said,“To know what you know and what you do not know, that is true knowledge.”Hartemink (2006) edited a prescient book on the future of soil science, the contents of which are worthy of consideration today. Since then, there has been a growing emphasis on soil carbon, soil health, and soil security, as well as increased capability of technology related to machine leaning and soil sensing and *** KNOWLEDGE DISCOVERY CATEGORISATION Based on the above ancient aphorism attributed to Confucius, the author writing in Hartemink (2006) classified soil knowledge and knowledge discovery into 4 categories. An updated version is given in Fig. 1.

关键词： soil measurement. leaning

Leaching kinetics of fluorine during the aluminum removal from spent Li-ion battery cathode materials

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Journal of environmental sciences 2024年第4期138卷 312-325页

作者： Shengjie Li Jianxin Zhu Research Center for Eco-environmental sciences Chinese Academy of SciencesBeijing 100085China University of Chinese Academy of sciences Beijing 100049China

The high content of aluminum(Al)impurity in the recycled cathode powder seriously affects the extraction efficiency of Nickel,Cobalt,Manganese,and Lithium resources and the actual commercial value of recycled materials,so Al removal is crucially important to conform to the industrial standard of spent Li-ion battery cathode *** this work,we systematically investigated the leaching process and optimum conditions associated with Al removal from the cathode powder materials collected in a wet cathode-powder peeling and recycling production line of spent Li-ion batteries(LIBs).Moreover,we specifically studied the leaching of fluorine(F)synergistically happened along with the removal process of Al,which was not concerned about in other studies,but one of the key factors affecting pollution prevention in the recovery *** mechanism of the whole process including the leaching of Al and F from the cathode powder was indicated by using NMR,FTIR,and XPS,and a defluoridation process was preliminarily investigated in this *** leaching kinetics of Al could be successfully described by the shrinking core model,controlled by the diffusion process and the activation energy was 11.14 kJ/***,the leaching of F was attributed to the dissolution of LiPF6and decomposition of PVDF,and the kinetics associated was described by Avrami *** interaction of Al and F is advantageous to realize the defluoridation to some *** is expected that our investigation will provide theoretical support for the large-scale recycling of spent LIBs.

关键词： Al removal F leaching Cathode powder Heating alkali leaching Leaching kinetics

Coupling N-doping and confined Co3O4 on carbon nanotubes by polydopamine coating strategy for pleiotropic water purification

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Rare Metals 2024年第7期43卷 3146-3160页

作者： Wen-Long Tu Gang Wang Yue Zhang Hong-Yang Zhu Rong-Rong Du Hong-Yao Zhao Sheng Tang Zeng-Jing Guo Jun Yang Fu Yang Cheng-Zhang Zhu school of environmental and Chemical Engineering Jiangsu University of Science and Technology school of Chemistry and Chemical Engineering Liaocheng University school of Material Science and Engineering Jiangsu University of Science and Technology school of environmental Science and Engineering Nanjing Tech University

The development of effective and sustainable solutions for pleiotropic water purification becomes urgent and *** Fenton-like catalysts for activation of peroxymonosulfate（PMS） to purify organic wastewater show great *** this work,by tuning metal loading with an in-situ polydopamine coating strategy,oxygen vacancy-enriched Co3O4loading on N-doped carbon nanotubes（CNTs） were constructed to enhance PMS activation efficiency for pollutants ***,the obtained modified CNTs afford a well-developed N-containing network structure,which is further endowed with abundant Co（Ⅱ）/Co（Ⅲ） redox cycles and significant metal-carbon *** particular,the surface N doping in CNTs might induce the oriented enrichment of pollutants around the catalyst,which reduces the migration distance and correspondingly improves the utilization of reactive oxidative *** electron transfer efficiency of the catalyst can be further improved by incorporating oxygen vacancy-enriched *** performance results show that the optimal NC/Co-1 could mineralize 20 × 10-6of bisphenol A（BPA） by almost 98% in 8 min.A low reaction activation energy(26.05 kJ·mol-1) in BPA degradation was demonstrated by the NC/*** importantly,NC/Co-1 can inherit excellent degradation performance towards oxytetracycline,2,4-dichlorophenol,and tetracycline,showing wide practical *** addition,by virtue of the photothermal conversion property,NC/Co-1 achieves an additive function for interfacial solar water evaporation(1.84 kg·m-2·h-1,112.51%),showing impressive potential for clean water recovery under complicated environmental pollution conditions.

关键词： Carbon nanotube Advanced oxidation process Co 3 O 4 Photothermal conversion Solar water evaporation

Analysis of China’s PM_(2.5)and ozone coordinated control strategy based on the observation data from 2015 to 2020

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Journal of environmental sciences 2024年第4期138卷 385-394页

作者： Liuwei Kong Mengdi Song Xin Li Ying Liu Sihua Lu Limin Zeng Yuanhang Zhang State Key Joint Laboratory of environmental Simulation and Pollution Control College of Environmental Sciences and EngineeringPeking UniversityBeijing 100871China

The coordinated control of PM_(2.5)and ozone has become the strategic goal of national air pollution *** the gradual decline in PM_(2.5)concentration and the aggravation of ozone pollution,a better understanding of the coordinated control of PM_(2.5)and ozone is urgently ***,we collected and sorted air pollutant data for 337 cities from 2015 to 2020 to explore the characteristics of PM_(2.5)and ozone pollution based on China’s five major air pollution *** results show that it is necessary to continue to strengthen the emission reduction in PM_(2.5)and ozone precursors,and control NO_(x) and VOCs while promoting a dramatic emission reduction in PM_(2.5).The primary method of curbing ozone pollution is to strengthen the emission control of VOCs,with a long-term strategy of achieving substantial emission reductions in NO_(x),because VOCs and NO_(x) are also precursors to PM_(2.5);hence,their reductions also contribute to the reduction in PM_(2.5).Therefore,the implementation of a multipollutant emission reduction control strategy aimed at the prevention and control of PM_(2.5)and ozone pollution is the only means to realize the coordinated control of PM_(2.5)and ozone.

关键词： PM_(2.5) Ozone Coordinated control Multipollutant reduction