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Influence of anions on the adsorption of uranyl on hydroxylated α-SiO_2(001):A first-principles study

Green Energy & Environment 2017年第1期2卷 30-41页

作者： Hui Wang zhifang chai Dongqi Wang CAS Key Laboratory of Nuclear Radiation and Nuclear Energy Techniques and Multidisciplinary Initiative Center Institute of High Energy Physics Chinese Academy of Sciences CAS Key Laboratory of Nanosystem and Hierarchical Fabrication National Center for Nanoscience and Technology School of Radiation Medicine and Interdisciplinary Sciences (RAD-X) Soochow University

The adsorption of uranyl on hydroxylated α-SiO_2(001) in the presence of a series of anionic ligands, i.e. OH^-, CO_3^(2-), NO_3^-, H_2PO_4^-, HPO_4^(2-),CH_3COO^-(Ac^-), C_6H_5COO^-(PhCO_2^-), C_6H_5O^-(PhO^-), was studied by the periodic density functional theory(DFT) implemented in the Vienna ab initio simulation package(VASP). For the ligands other than OH^-and PhO^-, only the bidentate coordination modes to the uranyl were considered. The excess charge effect of a charged system was first evaluated by constructing models with net charge as is or neutralized by creating defect at the bottom of silica, and the results show that a neutralized model, even with defects, is more realistic than the charged *** uranyl species prefer to bind with the deprotonated site(—O^-) rather than the protonated one(—O_H), which suggests that the increase of pH,which leads to the deprotonation of the surface, may enhance the uranyl adsorption. On the other hand, the anionic ligands, which are formed at higher pH, have negative effects. The weaker acidic ligands, such as H_2CO_3, H_3PO_4 and H_2O, whose speciation in solutions is sensitive to the fluctuation of pH, have more complex effect on the uranyl adsorption than strong acids or bases. Humic substances may coordinate with uranyl through carboxyl and phenolic groups, with the carboxyl group bound stronger. The ternary complexes with one bidentate(or monodentate)anion and one(or two) H20 as ligands, which leads to the uranyl penta-coordinated in its equatorial plane, are more favorable than other configurations when bound to the same anionic ligand. Both the charged nature and the coordination behavior of an anionic ligand are relevant to its ability to influence the adsorption of uranyl on the mineral surface. In addition, the uranyl species adsorbed at the surface functionalized by anionic ligands were also addressed, and the functionalized surfaces have weaker interaction with hydrated uranyl dication.

关键词： Density functional theory Adsorption α-SiO2(001) Uranyl Anionic ligands

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Towards understanding the correlation between UO_2^(2+) extraction and substitute groups in 2,9-diamide-1,10-phenanthroline

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Science China Chemistry 2018年第10期61卷 1285-1292页

作者： Xinrui Zhang Liyong Yuan zhifang chai Weiqun Shi Laboratory of Nuclear Energy Chemistry Institute of High Energy Physics Chinese Academy of Sciences School for Radiological and Interdisciplinary Sciences (RAD-X) and Collaborative Innovation Center of Radiation Medicine of Jiangsu Higher Education Institutions Soochow University

2,9-Diamide-1,10-phenanthroline(DAPhen)ligands represent a new family of tetradentate extractants given their strong affinity to actinides and the CHON *** this family,N,N′-diethyl-N,N′-ditolyl-2,9-diamide-1,10-phenanthroline(Et-TolDAPhen),initially reported by us,exhibits excellent selectivity towards actinides(U,Th,Am,Pu)over lanthanides and thus can be potentially applied in the group actinide extraction(GANEX)process for the group separation of *** this article,by tailoring the lengths of alkyl chains,we synthesized other four DAPhen ligands with different substitute groups in the diamide moieties,and characterized the relationship between properties and substitute groups of DAPhen *** extraction results show that three of the ligands exhibit high performance in UO_2^(2+)extraction from an acidic solution and the extracted UO_2^(2+)can be easily stripped by only using ultrapure *** titration confirms that UO_2^(2+)combined with all the four ligands in 1:1 *** extended X-ray absorption finestructure(EXAFS)study shows that six donor atoms comprise the first equatorial shell of the UO_2^(2+)ions bonded by the DAPhen ligands,among which two nitrogen and two oxygen atoms are from the DAPhen ligand,while other two oxygen atoms are from one nitrate *** article promises to provide basic data for assessing the feasibility of this kind of DAPhen ligands applied in actinides separation from nuclear wastes.

关键词： 2,9-diamide-1,10-phenanthroline UO2^2+ extraction UV-Vis titration EXAFS

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Probing the interaction at nano-bio interface using synchrotron radiation-based analytical techniques

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Science China Chemistry 2015年第5期58卷 768-779页

作者： Bing Wang Weiyue Feng zhifang chai Yuliang Zhao CAS Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety CAS Key Laboratory of Nuclear Radiation and Nuclear Energy Technology Institute of High Energy Physics Chinese Academy of Sciences

Understanding the interactions of nanomaterials(NMs) with biomolecules, organelles, cells, and organic tissues at the nano-bio interface can offer important information for their uptake, distribution, translocation, metabolism and degradation in vitro and in vivo, which can help to precisely tune and design "smart" NMs for biomedical applications. However, probing the interactions at the nano-bio interface, which generally requires dedicated analytical methods and tools, is remarkably complicated due to the dynamically changed nature of the nano-bio interface. Because of the advantages of high spatial resolution, high sensitivity, excellent accuracy, low matrix effects and non-destructiveness, synchrotron radiation(SR)-based analytical techniques have become extremely valuable tools. Herein, we present a comprehensive overview of SR-based techniques for the visualized study of NMs at cellular and subcellular interfaces and their transformation in vitro; the exploration of biodistribution, translocation, metabolism and degradation of NMs in vivo; and clarification of the molecular mechanisms of NMs' reactions with biomolecules. Rapid development of advanced light source means that in situ, real-time analysis of NMs at the nano-bio interface will be achieved.

关键词： nano-bio interface synchrotron-radiation-based analytical techniques interaction

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Heterostructure engineering of MoS_(2)/Mo_(2)CT_(x) nanoarray via molten salt synthesis for enhanced hydrogen evolution reaction

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Journal of Materiomics 2023年第6期9卷 1122-1128页

作者： Yanze Wu Lin Wang zhifang chai Weiqun Shi Laboratory of Nuclear Energy Chemistry Institute of High Energy PhysicsChinese Academy of SciencesBeijing100049China

Two-dimensional layered transition metal carbides(MXenes),have huge potential advantage for applications in hydrogen evolution reaction(HER).However,the hindered hydrogen evolution at large current densities and the instability of MXenes during HER remains major ***,we report the MoS_(2)/Mo_(2)CT_(x) nanoarray with aerophobic structure via molten salt *** situ vertical distribution of MoS_(2)nanoarray on the surface of Mo_(2)CT_(x) accelerates hydrogen gas release from the electrode,exhibiting significantly enhanced catalytic activity and stability to bare MoS_(2)and Mo_(2)CT_(x).The MoS_(2)/Mo_(2)CT_(x) nanoarray possesses excellent stability at100 mA/cm^(2)for 100 h with only 3%overpotential *** work provides guidance for developing high-stability MXene-based catalysts by virtue of in situ bonding between nanoarray and MXene.

关键词： Molten salt Aerophobic structure Nanoarray Hydrogen evolution reaction

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Applications of radiotracer techniques for the pharmacology and toxicology studies of nanomaterials

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Chinese Science Bulletin 2009年第2期54卷 173-182页

作者： ZHANG ZhiYong ZHAO YuLiang chai zhifang Key Laboratory of Nuclear Analytical Techniques and Laboratory for Biological Effects of Nanomaterials and Nanosafety Institute of High Energy Physics Chinese Academy of Sciences Beijing 100049 China

With the rapid development of nanosciences and nanotechnology, a wide variety of manufactured nanomaterials are now used in commodities, pharmaceutics, cosmetics, biomedical products, and industries. While nanomaterials possess more novel and unique physicochemical properties than bulk materials, they also have an unpredictable impact on human health. In the pharmacology and toxicology studies of nanomaterials, it is essential to know the basic behavior in vivo, i.e. absorption, distribution, metabolism, and excretion (ADME) of these newly designed materials. Radiotracer techniques are especially well suited to such studies and have got the chance to demonstrate their enchantment. In this paper, radiolabeling methods for carbon nanomaterials, metallic and metal oxide nanoparticles, etc. are summarized and the applications of the radiolabeled nanomaterials in pharmacology and toxicology studies are outlined.

关键词：放射性示踪剂毒物学药理学数量分析

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Solvent extraction of U(VI) by trioctylphosphine oxide using a room-temperature ionic liquid

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Science China Chemistry 2014年第11期57卷 1432-1438页

作者： YUAN LiYong SUN Man LIAO XiangHong ZHAO YuLiang chai zhifang SHI WeiQun Key Laboratory of Nuclear Radiation and Nuclear Energy Technology Key Laboratory for Biomedical Effects of Nanomaterials & Nanosafety Institute of High Energy Physics Chinese Academy of Sciences School of Radiological & Interdisciplinary Sciences Soochow University

The unique physical and chemical properties of room-temperature ionic liquids(RTILs) have recently received increasing attention as solvent alternatives for possible application in the field of nuclear industry, particularly in liquid-liquid separations of radioactive nuclides. We investigated solvent extraction of U(VI) from aqueous solutions into a commonly used ionic liquid 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide([C4mim][NTf2]) using trioctylphosphine oxide(TOPO) as an extractant. The effects of contact time, TOPO concentration, acidity, and nitrate ions on the U(VI) extraction are discussed in detail. The extraction mechanism was proposed based on slope analysis and UV-Vis measurement. The results clearly show that TOPO/[C4mim][NTf2] provides a highly efficient extraction of U(VI) from aqueous solution under near-neutral conditions. When the TOPO concentration was 10 mmol/L, the extraction of 1 mmol/L U(VI) was almost complete(> 97%). Both the extraction efficiency and distribution coefficient were much larger than in conventional organic solvents such as dichloromethane. Slope analysis confirmed that three TOPO molecules in [C4mim][NTf2] bound with one U(VI) ion and one nitrate ion was also involved in the complexation and formed the final extracted species of [UO2(NO3)(TOPO)3]+. Such a complex suggests that extraction occurs by a cation-exchange mode, which was subsequently evidenced by the fact that the concentration of C4mim+ in the aqueous phase increased linearly with the extraction percent of U(VI) recorded by UV-Vis measurement.

关键词： uranium solvent extraction ionic liquid trioctylphosphine oxide

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Design criteria for tetradentate phenanthroline-derived heterocyclic ligands to separate Am(Ⅲ) from Eu(Ⅲ)

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Science China Chemistry 2014年第11期57卷 1439-1448页

作者： XIAO ChengLiang WU QunYan WANG CongZhi ZHAO YuLiang chai zhifang SHI WeiQun Key Laboratory of Nuclear Radiation and Nuclear Energy Technology Key Laboratory For Biomedical Effects of Nanomaterials and Nanosafety Institute of High Energy Physics Chinese Academy of Sciences School of Radiological and Interdisciplinary Sciences Soochow University

To design novel phenanthroline-derived soft ligands for selectively separating minor actinides from lanthanides, four tetradentate phenanthroline-derived heterocyclic ligands(BTPhen, BPyPhen, BPzPhen, and BBizPhen) were constructed and their complexation behaviors with Am(ⅡI) and Eu(ⅡI) were systematically investigated by density functional theory(DFT) coupled with relativistic small-core pseudopotential. In all the 1:1-type species, the metal ion is in the center of the cavity and coordinates with two nitrogen atoms(N1 and N1′) of the phenanthroline skeleton and the other two nitrogen atoms(N2 and N2′) of the auxiliary groups. The bond lengths of Am–N are comparable to or even shorter than those of Eu–N bonds because the ionic radii of Am(ⅡI) are larger than those of Eu(ⅡI). Additionally, the negative ΔΔGAm/Eu value for the reaction of [M(H2O)4-(NO3)3] + L → ML(NO3)3 + 4H2 O indicates that the complexation reaction of Am(ⅡI) is more energetically favorable than that of Eu(ⅡI); this can be considered as an important design criterion to screen phenanthroline-derived ligands for MA(ⅡI) extraction. According to this criterion, the selectivity of tetradentate phenanthroline-derived ligands for separating Am(ⅡI) over Eu(ⅡI) follows the order of BTPhen > BBizPhen > BPyPhen > BPzPhen.

关键词： minor actinide lanthanide phenanthroline separation DFT

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Theoretical investigation on the solution behaviors of Ba and Zr in uranium dinitride

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Science China Chemistry 2015年第12期58卷 1891-1897页

作者： Yujuan Zhang Jianhui Lan Qunyan Wu Congzhi Wang Tao Bo zhifang chai Weiqun Shi Key Laboratory of Nuclear Radiation and Nuclear Energy Technology

The in-pile performance of ceramic fuels is significantly affected by the fission products. In this work, we have performed first-principles density functional theoretical calculations to study the interaction between metallic fission products(barium and zirconium) and the uranium dinitride UN2 matrix. The thermodynamic properties and bonding nature of Ba and Zr atoms in different incorporation configurations indicate that Zr is more soluble in UN2 matrix than Ba. With increasing the concentration of the impurity atoms, Zr-doped UN2 exhibits a slight tendency to contract, while Ba-doped UN2 tends to swell. Based on the competition between steric effect and chemical interaction, various incorporation trends for Ba and Zr in UN2 as well as in UN have been understood.

关键词： uranium dinitride first-principles theory thermodynamic property bonding nature

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Hierarchical and self-supporting honeycomb LaNi_5 alloy on nickel foam for overall water splitting in alkaline media

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Green Energy & Environment 2022年第4期7卷 799-806页

作者： Yanze Wu Yalan Liu Kui Liu Lin Wang Lei Zhang Degao Wang zhifang chai Weiqun Shi Engineering Laboratory of Advanced Energy Materials Ningbo Institute of Materials Technology and EngineeringChinese Academy of SciencesNingbo315201ZhejiangChina Laboratory of Nuclear Energy Chemistry and Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety Institute of High Energy PhysicsChinese Academy of SciencesBeijing100049China University of Chinese Academy of Sciences Beijing100049China

Ni-based metallic foams possessing large specific surfaces and open cell structures are of specific interest as catalysts or catalyst carriers for electrolysis of *** fabrication of Nickel foam limits the element modification choices to several inert transition metals only on polymer foam precursor and subsequent preparation of foam-based catalysts in aqueous solution or organic *** expand the modification horizon,molten salt with wide electrochemical window and fast ion diffusion can achieve the reduction of highly active ***,we reported is a general and facile method to deposit directly of highly reactive element La and prepare hierarchical honeycomb LaNi_(5) alloy on Ni foam(ho-LaNi_(5)/NF).This self-supporting electrode presents excellent electrical coupling and conductivity between the Ni foam and LaNi_(5),which provides a 3D self-supported heterostructure with outstanding electrocatalytic activity and excellent durability for the hydrogen evolution reaction(HER)and oxygen evolution reaction(OER).It exhibits excellent overpotential(1.86 V)comparable to commercial coupled IrO_(2)//Pt/C(1.85 V)at a high current density of 100 m A cm^(-2).This work may pave the way for fabricating novel 3D self-supported honeycomb alloy that can be applied as electrode for usage of clean energy.

关键词： Honeycomb alloy Hierarchical structures Molten salt Hydrogen evolution reaction Oxygen evolution reaction

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Topotactic transition of Ti_(4)AlN_(3) MAX phase in Lewis acid molten salt

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Journal of Materiomics 2023年第6期9卷 1032-1038页

作者： Xinbo Liu Youbing Li Haoming Ding Lu Chen Shiyu Du zhifang chai Qing Huang Engineering Laboratory of Advanced Energy Materials Ningbo Institute of Materials Technology and EngineeringChinese Academy of SciencesNingboZhejiang315201China University of Chinese Academy of Sciences 19 A Yuquan RdShijingshan DistrictBeijing100049China Qianwan Institute of CNiTECH Ningbo315336China

MAX phases and its derived two-dimensional MXenes have attracted considerable interest because of their rich structural chemistry and multifunctional *** acid molten salt route provides an opportunity for structure design and performance manipulation of new MAX phases and MXenes,Although a series of new MAX phases and MXenes were successfully prepared via Lewis acid melt route in recent years,few work is explored on nitride MAX phases and ***,a new copper-based 413-type Ti_(4)CuN_(3)MAX phase was synthesized through isomorphous replacement reaction using Ti_(4)CuN_(3)MAX phase precursor in molten *** addition,it was found that at high temperature Ti4N3Clx MXene will transform into two-dimensional cubic TiNa nanosheets with improved structural stability.

关键词： MAX phases MXenes Two-dimensional titanium nitride Lewis acid route

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