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npj Computational Materials 2023年第1期9卷 1781-1786页

作者： hao-ran zhu Bin Shao Xu Zuo College of Electronic Information and Optical Engineering Nankai UniversityTianjinChina Tianjin Key Laboratory of Optoelectronic Sensor and Sensing Network Technology Nankai UniversityTianjinChina Key Laboratory of Photoelectronic Thin Film Devices and Technology of Tianjin Nankai UniversityTianjinChina Engineering Research Center of Thin Film Optoelectronics Technology Ministry of EducationNankai UniversityTianjinChina

On the basis of first-principles calculations,we investigate the electronic and magnetic properties of 1T phase chromium sulfide halide CrXY(X=O,S,Se;Y=Cl,Br,I)monolayers in CrCl_(2) structure with the P3m1 space *** for the CrOI monolayer,all CrXY monolayers are stable and ferromagnetic *** results show that the ferromagnetic coupling is dominated by the kinetic exchange between the empty e_(g)-orbital of Cr atoms and the p-orbital of anions under the three-fold rotational *** this context,the coupling strength allows for being greatly enhanced by turning the nature of Cr–X bonds,i.e.,increasing the covalent contribution of the bonds by minimizing the energy difference of the coupled *** we illustrate for the example of CrOY,the Curie temperature(T_(c))is nearly tripled by substituting O by S/Se ion,eventually reaching the highest Tc in CrSeI monolayer(334 K).The high stabilities and Curie temperature manifest these monolayer ferromagnetic materials feasible for synthesis and applicable to 2D spintronic devices.

关键词： ferromagnetic bonds coupling

Single-doped charged gold cluster with highly selective catalytic activity for the reduction of SO2 by CO: First-principles study

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Chinese Physics B 2019年第11期28卷 140-149页

作者： Yan-Ling Hu hao-ran zhu Shi-hao Wei Department of Microelectronic Science and Engineering School of Physical Science and TechnologyNingbo UniversityNingbo 315211China

It is important for environmental protection to search for catalysts with excellent performance and cost-effective to reduce SO2 by CO. In this work, using first-principles calculation, we have studied the catalytic performance of Au5Mn（M = Ni, Pd, Pt, Cu, Ag, Au; n = 1, 0,-1） clusters, and showed that, by giving a negative charge to the Au5M（M = Cu,Ag, Au, Pd） clusters, we could improve the selectivity of SO2 and avoid effectively catalyst CO poisoning *** the same time, the catalytic reaction rate for the reduction of SO2 by CO with Au5M-（M = Cu, Ag, Au, Pd） clusters is greatly improved when the Au5M clusters are charged. These advantages can be well explained by the charge transfer between the clusters and adsorbed molecules, which means that we can effectively control the performance of the *** equilibrium structures of Au5Mn（M = Ni, Pd, Pt, Cu, Ag, Au; n = 1, 0,-1） clusters without or with adsorbed SO2 or CO molecule are also discussed, and the most stable geometrical structures of Aun5 M-ML（ML = SO2, CO, SO, and COS）can be explained very well by the match of orbitals symmetry and density of electron cloud through their frontier molecular orbitals. Considering the catalyst cost（Cu is much cheaper than Ag and Au）, selectivity of SO2, and effectively avoiding the catalyst CO poisoning, we propose that Au5Cu-is an ideal catalyst for getting rid of SO2 and CO simultaneously.

关键词： bimetallic clusters catalyst first-principles electronic structure

Single boron atom anchored on graphitic carbon nitride nanosheet(B/g-C_(2)N)as a photocatalyst for nitrogen fixation:A first-principles study

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Chinese Physics B 2021年第8期30卷 287-294页

作者： hao-ran zhu Jia-Liang Chen Shi-hao Wei Department of Microelectronic Science and Engineering School of Physical Science and TechnologyNingbo UniversityNingbo 315211China College of Electronic Information and Optical Engineering Nankai UniversityTianjin 300350China

It is essential to explore high efficient catalysts for nitrogen reduction in ammonia *** on the first-principles calculation,we find that B/g-C_(2)N can serve as high performance photocatalyst in N_(2)fixation,where single boron atom is anchored on the g-C_(2)N to form B/g-C_(2)*** the introduction of B atom to g-C_(2)N,the energy gap reduces from 2.45 eV to 1.21 eV and shows strong absorption in the visible light *** addition,N_(2)can be efficiently reduced on B/g-C_(2)N through the enzymatic mechanism with low onset potential of 0.07 V and rate-determining barrier of 0.50 ***"acceptance-donation"interaction between B/g-C_(2)N and N_(2)plays a key role to active N_(2),and the BN_(2)moiety of B/g-C_(2)N acts as active and transportation *** activity originates from the strong interaction between 1π1π*orbitals of N_(2)and molecular orbitals of B/g-C_(2)N,the ionization of 1πorbital and the filling of 1π*orbital can increase the N≡N bond length greatly,making the activation of N_(2).Overall,this work demonstrates that B/g-C_(2)N is a promising photocatalyst for N_(2)fixation.

关键词： first-principles calculation N_(2)reduction catalysts electronic structure reaction mechanisms reaction paths

Effect of existence state of asphaltenes on the asphaltenes-wax interaction in wax deposition

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Petroleum Science 2023年第1期20卷 507-514页

作者： Yun Lei Han Wang Shuang-Shuang Li Xue-Qian Liu hao-ran zhu Yu-Ming Gao hao-Ping Peng Peng-Fei Yu Jiangsu Key Laboratory of Oil and Gas Storage&Transportation Technology Changzhou UniversityJiangsu213164China

Asphaltenes are the most elusive substances in waxy crude oil,especially the complex structures,which leads to significant precipitation and aggregation characteristics of asphaltenes,and affects the asphaltenes-wax *** this study,the concept of the existence state of asphaltenes was introduced to semi-quantitatively investigate the precipitation and aggregation characteristics of *** this basis,the influence of the existence state of asphaltenes on wax deposition was studied by coldfinger device and high-temperature gas chromatography,and the composition and properties of the deposits were *** main findings were made:(1)As the asphaltene concentration increases,the existence state of asphaltenes gradually transitions from dispersed state to aggregated state,and the asphaltene concentration of 0.30 wt%in this study is the starting point of the transition.(2)The existence state of asphaltenes in crude oil does affect the process of wax deposition,as shown in the fact that the dispersed asphaltenes promote the occurrence of wax deposition,while the aggregated asphaltenes can inhibit wax deposition.(3)In the presence of the aggregated asphaltenes,that is,when the asphaltene concentration is higher than 0.30 wt%,the shedding phenomenon of deposit layer was observed,and with the increase of aggregated asphaltenes,the deposit layer fell off earlier.(4)With the increase of the dispersed asphaltenes,the wax appearance temperature(WAT)and wax content of the deposits all showed an increasing trend,while with the appearance of the aggregated asphaltenes,the above situation was *** findings of this study can help for better understanding of the interaction between the asphaltenes and wax in wax deposition.

关键词： Asphaltenes Precipitation/aggregation Existence state of asphaltenes Deposition

Pre-heating temperature induced flowability and wax deposition characteristics of crude oil adding wax inhibitors

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Petroleum Science 2023年第4期20卷 2468-2478页

作者： Bo Yao hao-ran zhu Bao-Dong Yan Chuan-Xian Li Fei Yang Guang-Yu Sun Hong-Bo Zeng College of Pipeline and Civil Engineering China University of PetroleumQingdaoShandong266580People's Republic of China Department of Chemical and Materials Engineering University of AlbertaEdmontonABT6G 1H9Canada School of Petroleum Engineering Changzhou UniversityChangzhouJiangsu213164People's Republic of China China Oil&Gas Pipeline Network Corporation Beijing100020China

This paper investigated the effects of pre-heating treatment temperatures(T_(pre))on the flowability and wax deposition characteristics of a typical waxy crude oil after adding wax *** is found that there is little difference in wax precipitation exothermic characteristics of crude oils at different T_(pre),as well as the wax crystal solubility coefficient in the temperature range of 25-30℃.For the undoped crude oil,the flowability after wax precipitation gets much improved and the wax deposition is alleviated as T_(pre)*** T_(pre)=50℃,the viscosity and wax deposition rate of crude oil adding wax inhibitors are higher than those of the undoped crude *** the T_(pre)increases to 60,70,and 80℃,the flowability of the doped crude oil are largely improved and the wax deposition is suppressed with the T_(pre)increase,but the wax content of wax deposit increases *** is speculated that,on the one hand,the T_(pre)increase helps the dispersion of asphaltenes into smaller sizes,which facilitates the co-crystallization with paraffin waxes and generates more aggregated wax crystal *** weakens the low-temperature gel structure and increases the solid concentration required for the crosslink to form the wax *** the other hand,the decrease in viscosity increases the diffusion rate of wax molecules and accelerates the aging of wax *** experimental results have important guiding significance for the pipeline transportation of doped crude oils.

关键词： Pre-heating treatment Wax inhibitor Flowability Wax deposition Waxy crude oil

A dual drug-loaded tumor vasculature-targeting liposome for tumor vasculature disruption and hypoxia-enhanced chemotherapy

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Chinese Chemical Letters 2025年第1期36卷 397-402页

作者： Cheng-Zhe Gao hao-ran Jia Tian-Yu Wang Xiao-Yu zhu Xiaofeng Han Fu-Gen Wu State Key Laboratory of Digital Medical Engineering Jiangsu Key Laboratory for Biomaterials and DevicesSchool of Biological Science and Medical EngineeringSoutheast UniversityNanjing 211189China

Vascular disrupting agents(VDAs)can destroy tumor vasculature and lead to tumor ischemia and hypoxia,resulting in tumor ***,VDAs are easy to induce the upregulation of genes that are associated with cancer cell drug resistance and angiogenesis in tumor ***-activated chemotherapy will be an ideal supplement to VDAs therapy since it can help to fully utilize the ischemia and hypoxia induced by VDAs to realize a synergistic antitumor therapeutic ***,we design a liposome whose surface is modified with a tumor-homing peptide Cys-Arg-Glu-Lys-Ala(CREKA,which can specifically target tumor vessels and stroma)and whose aqueous cavity and lipid bilayer are loaded by a hypoxia-activatable drug banoxantrone dihydrochloride(AQ4N)and a VDA combretastatin A4(CA4),***4 can selectively target vascular endothelial cells and destroy the tumor blood vessels,which will cause the rapid inhibition of blood flow in tumor and enhance the hypoxia in the tumor *** a consequence,AQ4N can exert its boosted cytotoxicity under the enhanced hypoxic *** as-prepared liposome with a uniform particle size exhibits good stability and high cancer cell killing efficacy in *** addition,in vivo experiments confirm the excellent tumortargeting/accumulation,tumor vasculature-damaging,and tumor inhibition effects of the *** work develops a liposomal which can achieve safe and effective tumor suppression without external stimulus excitation by only single injection,and is expected to benefit the future development of effective antitumor liposomal drugs.

关键词： Tumor-homing peptide Liposome Vascular disrupting agents Chemotherapy Hypoxia-activated

Petrogenesis of rodingites along the northern margin of the North China Craton: Constraints from zirconology and whole-rock geochemistry

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Science China Earth Sciences 2025年第3期68卷 750-767页

作者： Jing ran hao WANG Jinhui YANG Yaoqi YAN Yusheng zhu Baoquan ZHOU State Key Laboratory of Lithospheric and Environmental Coevolution Institute of Geology and Geophysics Chinese Academy of Sciences College of Earth and Planetary Sciences University of Chinese Academy of Sciences

Rodingite is a metasomatic product formed from various rock types by aqueous fluids, providing a direct record of lithosphere-hydrosphere interactions and serving as a key carrier of surface water into Earth's deep interior（water content >1.5wt.%）. Determining the properties of metasomatic fluids is crucial for understanding the petrogenesis of rodingites. In this study,we conducted a detailed study of mineral inclusions, U-Pb ages, trace elements, and Hf-O isotopes of zircon, as well as wholerock geochemical and Sr-Nd-Hf isotopic data on rodingites and associated felsic alkaline veins/dikes along the northern margin of the North China Craton（NMNCC）, with aims to elucidate their formation ages, petrogenesis, and geodynamic settings. The results show that zircons from syenite and albite syenite veins/dikes exhibit clear oscillatory zoning, a wide range of Th/U ratios（0.0001–4.073）, low concentrations of rare-earth elements（REEs）, and low crystallization temperatures（randite, hematite, and aqueous fluid inclusions, indicating their formation during rodingitization, with an oxidizing, water-rich fluid acting as the metasomatic agent. SIMS and LA-ICPMS analyses of these zircons yielded U-Pb ages of 388.1±3.9 and 388.6±4.6 Ma, which register the formation ages of the rodingites. Both the syenite and albite syenite samples display high total alkali contents（9.9–13.9 wt.%）, consistent initial Sr isotopic ratios（0.7047–0.7051）,negative εNd（t）(-10.1 to-8.5) and εHf（t）(-13.9 to-13.7) values, and slightly elevated zircon δ18O values（6.20‰±0.18‰）compared to ma

关键词： North China Craton Rodingite Syenite Inclusions Zircon U-Pb age Sr-Nd-Hf-O isotopes

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Late Paleozoic to early Mesozoic volcanic-sedimentary history of the southeastern margin of the Central Asian Orogenic Belt:Timing of uplift of the Inner Mongolia paleo-uplift

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Science China Earth Sciences 2025年第1期68卷 297-309页

作者： Wenxing hao Jin-Hui YANG Guang zhu State Key Laboratory of Lithospheric Evolution Institute of Geology and GeophysicsChinese Academy of SciencesBeijing100029China School of Resource and Environmental Engineering Hefei University of TechnologyHefei230009China

The Kulun region is located in the eastern Bainaimiao arc belt on the southeastern margin of the Central Asian Orogenic Belt(CAOB),adjacent to the North China Craton(NCC)to the *** region records the closure of the PaleoAsian Ocean during the Paleozoic to early Mesozoic and is key to study the tectonic evolution of the northern margin of the *** conducted zircon U-Pb geochronology and Hf isotope analysis of volcanic-sedimentary and intrusive rocks in the Kulun *** volcanic-sedimentary rocks were previously assigned an early Carboniferous age,but include volcanic rocks with ages of 267–266 Ma and sedimentary rocks with youngest detrital zircon age peaks of 265–244 Ma,which were intruded by a granite with an age of 242 *** indicates that these rocks are actually middle Permian to Middle Triassic in age(267–242Ma)and correspond to the Qingfengshan and Liujiagou ***,two volcanic rock samples have highεHf(t)values(+1.6 to+16.1)and relatively young two-stage Hf model ages(1095–327 Ma),indicating their sources associated with the *** age spectra and Hf isotopic characteristics of detrital zircons from the sedimentary rocks suggest that,during the middle Permian to Middle Triassic,the sedimentary provenance in the Kulun region was mainly the ***,by the Early Jurassic,the provenance changed to the NCC(i.e.,the Inner Mongolia Paleo-uplift,IMPU).This result,combined with the development of a series of conglomerates on the northern margin of the NCC in the Late Triassic(i.e.,Xingshikou,Xiaoyingzi,and Xiaohekou formations),indicates the Kulun region experienced an abrupt change in paleogeography during the Late Triassic,with the IMPU undergoing significant uplift and thus becoming the main sediment source in the Kulun *** on the Late Triassic alkaline igneous belt(235–215 Ma)in the IMPU,we speculate that this uplift was caused by detachment of the southward-subducting Paleo-Asian oceanic plate,which occurred in a post-o

关键词： Central Asian Orogenic Belt the North China Craton Zircon geochronology Hf isotopes Inner Mongolia Paleo-uplift

A novel supramolecular assembly based on nor-seco-cucurbit[10]uril for spermine sensing and artificial light-harvesting

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Chinese Chemical Letters 2025年第1期36卷 262-266页

作者： ran Cen Yan-Yan Tang Li-Xia Chen zhu Tao Xin Xiao National Key Laboratory of Green Pesticide State Key Laboratory of Green Pesticide and Agricultural BioengineeringMinistry of EducationKey Laboratory of Macrocyclic and Supramolecular Chemistry of Guizhou ProvinceGuizhou UniversityGuiyang 550025China

A supramolecular assembly composed of perylene diimide derivative(PDI-nm)and nor-secocucurbit[10]uril(ns-Q[10])was *** excellent host-guest interaction between PDI-nm and nsQ[10]prevented the aggregation-caused quenching(ACQ)effect of PDI-nm,resulting in a luminescent *** addition of spermine to the PDI-nm/ns-Q[10]assembly restored the ACQ of PDI-nm due to the competitive binding of spermine to ns-Q[10],which released *** assembly based on this principle showed ultra-high sensitivity for the detection of spermine with a detection limit as low as7.84×10^(-7)mol/L in aqueous solution and 3.69×10^(-7)mol/L in plasma ***,an artificial light-harvesting system based on this assembly was proposed,benefiting from its good luminescent *** red(Ni R)functioned as an acceptor loaded into assembly,and a highly efficient energy transfer process occurred from PDI-nm/ns-Q[10]to Ni R,with an efficiency up to 87%.

关键词： Nor-seco-cucurbituril Perylene diimide derivative Spermine Light-harvesting

Recent progress on non-metallic carbon nitride for the photosynthesis of H_(2)O_(2):Mechanism,modification and in-situ applications

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Chinese Chemical Letters 2025年第1期36卷 165-175页

作者： hao Lv Zhi Li Peng Yin Ping Wan Mingshan zhu College of Environment and Climate Jinan UniversityGuangzhou 511443China Jiading Branch of Shanghai General Hospital Shanghai Jiao Tong University School of MedicineShanghai 201803China Department of Liver Surgery Ren Ji HospitalShanghai Jiao Tong University School of MedicineShanghai 200127China

Photocatalytic hydrogen peroxide(H_(2)O_(2))production has been considered as a promising strategy for H_(2)O_(2)synthesis due to its environmentally *** various photocatalysts,carbon nitride-based materials are excellent candidates for H_(2)O_(2)production because of their excellent visible-light response,low cost and high *** this review,we summarize in detail the research progress on the photocatalytic production of H_(2)O_(2)by carbon ***,we summarize the basic principles of photocatalysis and photocatalytic H_(2)O_(2)***,the classification and modification methods of carbonnitride-based materials are discussed,including morphology modulation,noble metal loading,defect control,heterojunction regulation,molecular structure engineering and elemental ***,the different in-situ applications of H_(2)O_(2)via photosynthesis were discussed,including disinfection and antibiotic resistant genes degradation,organic pollutants degradation,medical applications and fine chemical *** review brings great promise for in-situ H_(2)O_(2)photosynthesis,which is expected to serve as a key component in future applications.

关键词： Carbon nitride Hydrogen peroxide Photocatalysis Applications