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Journal of Wuhan University of Technology(Materials Science) 2024年第5期39卷 1311-1318页

作者： WOnG Yeong Yi F L Supian A Radzwan M Musa n F n Abd Karim Department of Physics Sultan Idris Education UniversityTanjong Malim 35900Malaysia Department of Chemistry Sultan Idris Education UniversityTanjong Malim 35900Malaysia

Calix[n]arenes was utilized to detect PABA,the primary sunscreen *** study investigates the interaction of calix[4]arene(C4),calix[6]arene(C6),and PABA using the Langmuir method and first-principle density functional theory(DFT).Using the Langmuir-Schaefer(LS)technique,an ultrathin film composed of calix[n]arenes and their complexes with PABA was deposited on various *** on the Langmuir study,the PABA molecule was bonded to the lower rims of both C4 and C6 with the host-guest ratio of 1:*** of the LS films formed were then characterized by ultravioletvisible spectroscopy(UV-Vis),Fourier-transform infrared spectroscopy(FTIR)and carbon,hydrogen,nitrogen,sulfur elemental analyzer(CHnS).The band gap reduction obtained in the DFT study denotes the charge transfer interaction with promising reactivity between the calix[n]arenes and *** sensing of PABA by C4 and C6 is successful based on the formation of bonding between them due to the hosts’effective trapping *** outcomes of this study could be applied to drug delivery systems for future pharmaceutical and medical applications.

关键词： calix[n]arenes band gap density functional theory Langmuir-Schaefer PABA sensor

The interaction of the structure-directing agent with the zeolite framework determines germanium distribution in SCM-15 germanosilicate

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Frontiers of Chemical Science and Engineering 2024年第5期18卷 105-114页

作者： Stoyan P.Gramatikov Petko St.Petkov Zhendong wang Weimin Yang Georgi n.Vayssilov Faculty of Chemistry and Pharmacy University of Sofia1126 SofiaBulgaria State Key Laboratory of Green Chemical Engineering and Industrial Catalysis Sinopec Shanghai Research Institute of Petrochemical Technology Co.Ltd.Shanghai 201208China

We report results from computational modeling of the relative stability of germanosilicate SCM-15 structure due to different distribution of germanium heteroatoms in the double four-member rings(D4Rs)of the framework and the orientation of the structure directing agent(SDA)molecules in the as-synthesized *** calculated relative energies of the bare zeolite framework suggest that structures with germanium ions clustered in the same D4Rs,e.g.,with large number of Ge–O-Ge contacts,are the most *** simulations of various orientations of the SDA in the pores of the germanosilicate zeolite show different stability order-the most stable models are the structures with germanium spread among all ***,for SCM-15 the stabilization due to the presence of the SDA and their orientation,is thermodynamic factor directing both the formation of specific framework type and Ge distribution in the framework during the *** relative stability of bare structures with different germanium distribution is of minor *** differs from SCM-14 germanosilicate,reported earlier,for which the stability order is preserved in presence of ***,even for zeolites with the same chemical composition and SDA,the characteristics of their framework lead to different energetic preference for germanium distribution.

关键词： zeolite density functional theory structure-directing agent SCM-15

Converting LinO_(3)additive to single nitrogenous component Li_(2)n_(2)O_(2)SEI layer on Li metal anode in carbonate-based electrolyte

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Chinese Chemical Letters 2024年第9期35卷 452-457页

作者： Kunyao Peng Xianbin wang Xingbin Yan Department of Materials Science and Engineering Sun Yat-sen UniversityGuangzhou 510275China State Key Laboratory of Optoelectronic Materials and Technologies Guangzhou 510275China

With the increasing demand for high energy density energy storage device,Li metal has received intensive attention for its ultrahigh capacity and the lowest redox ***_(3)is widely used as electrolyte additive for ether electrolyte,which can improve the cycle performance of Li metal *** to ethers,carbonates are more suitable for Li metal batteries with high voltage cathode because they have a wider electrochemical ***,LinO_(3)performs poor solubility in carbonate electrolyte,restricting its application in high voltage Li ***,we presented a facile method to introduce abundant LinO_(3)additive to carbonate electrolyte system by introducing LinO_(3)-PAn es as the interlayer of the ***_(3)-PAn es is in sufficient contact with the electrolyte so that it can continuously releases LinO_(3)to assist the formation of Li_(2)n_(2)O_(2)-rich single nitrogenous component SEI layer on Li *** the help of LinO_(3)-PAn es,Li metal anode shows excellent cycle stability even at a high current density of 4mA/cm^(2),so that the cycle performance of the full cells was significantly improved,whether in the anode-free Cu||LFP cell or the Li||nCM622 cell.

关键词： Li metal anode Electrolyte additive Lithium nitrate Solid electrolyte interphase Carbonate electrolyte

Spike n354 glycosylation augments SARS-CoV-2 fitness for human adaptation through structural plasticity

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national Science Review 2024年第7期11卷 80-94页

作者： Pan Liu Can Yue Bo Meng Tianhe Xiao Sijie Yang Shuo Liu Fanchong Jian Qianhui Zhu Yuanling Yu Yanyan Ren Peng wang Yixin Li Jinyue wang Xin Mao Fei Shao Youchun wang Ravindra Kumar Gupta Yunlong Cao Xiangxi wang CAS Key Laboratory of Infection and Immunity National Laboratory of MacromoleculesInstitute of BiophysicsChinese Academy of Sciences University of Chinese Academy of Sciences Cambridge Institute of Therapeutic Immunology&Infectious Disease(CITIID) University of Cambridge Biomedical Pioneering Innovation Center(BIOPIC) Peking University Changping Laboratory Joint Graduate Program of Peking-Tsinghua-nIBS Academy for Advanced Interdisciplinary Studies Peking University Peking-Tsinghua Center for Life Sciences Tsinghua University Chinese Academy of Medical Sciences&Peking Union Medical College

Selective pressures have given rise to a number of SARS-CoV-2 variants during the prolonged course of the COVID-19 pandemic. Recently evolved variants differ from ancestors in additional glycosylation within the spike protein receptor-binding domain(RBD). Details of how the acquisition of glycosylation impacts viral fitness and human adaptation are not clearly understood. Here, we dissected the role of n354-linked glycosylation, acquired by BA.2.86 sub-lineages, as a RBD conformational control element in attenuating viral infectivity. The reduced infectivity is recovered in the presence of heparin sulfate, which targets the‘n354 pocket’ to ease restrictions of conformational transition resulting in a ‘RBD-up’ state, thereby conferring an adjustable infectivity. Furthermore, n354 glycosylation improved spike cleavage and cell–cell fusion, and in particular escaped one subset of ADCC antibodies. Together with reduced immunogenicity in hybrid immunity background, these indicate a single spike amino acid glycosylation event provides selective advantage in humans through multiple mechanisms.

关键词： coronavirus glycosylation viral fitness adjustable infectivity co-factor usage viral evolution conformational modulator

Metal-organic framework-derived CoSe_(2)@n-doped carbon nanocubes for high-performance lithium-ion capacitors

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Rare Metals 2024年第5期43卷 2150-2160页

作者： Lei wang Xiong Zhang Yan-Yan Kong Chen Li Ya-Bin An Xian-Zhong Sun Kai wang Yan-Wei Ma Institute of Electrical Engineering Chinese Academy of SciencesBeijing 100190China School of Engineering Sciences University of Chinese Academy of SciencesBeijing 100190China Institute of Electrical Engineering and Advanced Electromagnetic Drive Technology Qilu ZhongkeJinan 250013China School of Materials Science and Engineering Zhengzhou UniversityZhengzhou 450001China

Cobalt selenide(CoSe_(2))has garnered considerable attention as a prospective anode candidate for advanced lithium-ion storage,prompting comprehensive ***,CoSe_(2)-based anodes usually suffer from significant volume variation upon lithiation leading to unsatisfactory cycling ***,a versatile synthesis route is proposed for the in-situ fabrication of CoSe2nanoparticles embedded in n-dope carbon skeleton(CoSe_(2)@nC)through annealing treatment and selenization of a metal–organic framework-derived(MOF)*** n-doped carbon derived from the MOF serves not only as an excellent conductive substrate but also as a confined reactor,effectively inhibiting the structural instability and alleviating the inevitable volume change of CoSe_(2).Owing to their unique nanostructure,the as-prepared CoSe_(2)@nC exhibits a high capacity of 745.9mAh·g^(-1)at 0.1 A·g^(-1),while maintaining excellent rate capability and an impressive ***,the assembled lithium-ion capacitor(LIC)based on CoSe_(2)@nC demonstrates an energy density of 130Wh·kg^(-1),a power density of 24.6 kW·kg^(-1),and remarkable capacity retention of 90.8%after 8000 *** results highlight the great potential of CoSe_(2)@nC for practical applications.

关键词： Lithium capacitors Cobalt selenide Metal-organic frameworks n-doped carbon

A review on electrocatalytic CO_(2) conversion via C-C and C-n coupling

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Carbon Energy 2024年第2期6卷 167-194页

作者： Zhuangzhi Zhang Sijun Li Zheng Zhang Zhou Chen Hua wang Xianguang Meng Wenquan Cui Xiwei Qi Jiacheng wang Hebei Provincial Laboratory of Inorganic nonmetallic Materials College of Materials Science and EngineeringNorth China University of Science and TechnologyTangshanChina Key Laboratory of Luminescence Analysis and Molecular Sensing Ministry of EducationCollege of Chemistry and Chemical EngineeringSouthwest UniversityChongqingChina State Key Laboratory of new Textile Materials and Advanced Processing Technologies Hubei Key Laboratory of Biomass Fibers and Eco-Dyeing and FinishingCollege of Chemistry and Chemical EngineeringWuhan Textile UniversityWuhanChina College of Materials Xiamen UniversityXiamenChina Hebei Iron and Steel Laboratory TangshanChina Hebei Key Laboratory for Environment Photocatalytic and Electrocatalytic Materials College of Chemical EngineeringNorth China University of Science and TechnologyTangshanChina College of Metallurgy and Energy North China University of Science and TechnologyTangshanChina State Key Laboratory of High Performance Ceramics and Superfine Microstructure Shanghai Institute of CeramicsChinese Academy of SciencesShanghaiChina Institute of Electrochemistry School of Materials Science and EngineeringTaizhou UniversityTaizhouChina

Electrochemical C-C and C-n coupling reactions with the conversion of abundant and inexpensive small molecules,such as CO_(2) and nitrogencontaining species,are considered a promising route for increasing the value of CO_(2) reduction *** development of high-performance catalysts is the key to the both electrocatalytic *** this review,we present a systematic summary of the reaction systems for electrocatalytic CO_(2) reduction,along with the coupling mechanisms of C-C and C-n bonds over outstanding electrocatalytic materials recently *** key intermediate species and reaction pathways related to the coupling as well as the catalyst-structure relationship will be also discussed,aiming to provide insights and guidance for designing efficient CO_(2) reduction systems.

关键词： C-C coupling C-n coupling CO_(2) conversion electrocatalysis urea synthesis

Transition-metal free trifluoromethylimination of alkenes enabled by direct activation of n-unprotected ketimines

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Chinese Chemical Letters 2024年第9期35卷 155-159页

作者： Boqiang wang Yongzhuo Xu Jiajia wang Muyang Yang Guo-Jun Deng Wen Shao Key Laboratory for Green Organic Synthesis and Application of Hunan Province Key Laboratory of Environmentally Friendly Chemistry and Application of Ministry of EducationCollege of ChemistryXiangtan UniversityXiangtan 411105China Department School of Chemistry and Chemical Engineering Henan Normal UniversityXinxiang 453007China

A highly site-selective intermolecular trifluoromethylimination of activated and unactivated olefins was reported under transition-metal-and photosensitizer-free *** newly developed strategy provides straightforward and efficient access to diverse value-added vicinal trifluoromethyl amines without resorting to the pre-functionalized *** experiments demonstrate that the approach proceeded through CF_(3)and iminyl two-radicals process,which were generated directly from commercially available benzophenone imine in a novel electron-donor mode via a SET process activated by the bifunctional hypervalent iodine *** synthetic potential of the protocols was further showcased via the condensation/amination sequential cascade,and transformations to accessβ-CF_(3)primary amines.

关键词： Transition-metal free Alkenes difunctionalization Amination Trifluoromethylation Single-electron transfer

Directly predicting n_(2) electroreduction reaction free energy using interpretable machine learning with non-DFT calculated features

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Journal of Energy Chemistry 2024年第10期97卷 139-148,I0004页

作者： Yaqin Zhang Yuhang wang ninggui Ma Jun Fan Department of Materials Science and Engineering City University of Hong KongHong Kong 999077China Center for Advanced nuclear Safety and Sustainable Development City University of Hong KongHong Kong 9077China Department of Mechanical Engineering City University of Hong KongHong Kong 999077China

Electrocatalytic nitrogen reduction to ammonia has garnered significant attention with the blooming of single-atom catalysts(SACs),showcasing their potential for sustainable and energy-efficient ammonia ***,cost-effectively designing and screening efficient electrocatalysts remains a *** this study,we have successfully established interpretable machine learning(ML)models to evaluate the catalytic activity of SACs by directly and accurately predicting reaction Gibbs free *** models were trained using non-density functional theory(DFT)calculated features from a dataset comprising 90 graphene-supported *** results underscore the superior prediction accuracy of the gradient boosting regression(GBR)model for bothΔg(n_(2)→nnH)andΔG(nH_(2)→nH_(3)),boasting coefficient of determination(R^(2))score of 0.972 and 0.984,along with root mean square error(RMSE)of 0.051 and 0.085 eV,***,feature importance analysis elucidates that the high accuracy of GBR model stems from its adept capture of characteristics pertinent to the active center and coordination environment,unveilling the significance of elementary descriptors,with the colvalent radius playing a dominant ***,Shapley additive explanations(SHAP)analysis provides global and local interpretation of the working mechanism of the GBR *** analysis identifies that a pyrrole-type coordination(flag=0),d-orbitals with a moderate occupation(n_(d)=5),and a moderate difference in covalent radius(r_(TM-ave)near 140 pm)are conducive to achieving high ***,we extend the prediction of activity to more catalysts without additional DFT calculations,validating the reliability of our feature engineering,model training,and design *** findings not only highlight new opportunity for accelerating catalyst design using non-DFT calculated features,but also shed light on the working mechanism of"black box"ML ***,the model provides valuable g

关键词： nitrogen reduction Single-atom catalyst Interpretable machine learning Graphene non-DFT features

MnS–MnO heterogeneous nanocube@n,S-doped carbon as a highly efficient bifunctional water splitting electrocatalyst

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Rare Metals 2024年第5期43卷 1977-1988页

作者： Xue-Qian wang Xiang-Ying Ma wang-Zhi Wu Hui-Bing He nan-nan wang Ren-Ji Zheng Shao-Jian Ma Yan-Qiu Zhu Pei-Kang Shen Jin-Liang Zhu School of Resources Environment and MaterialsState Key Laboratory of Featured Metal Materials and Life-Cycle Safety for Composite StructuresCollege of Chemistry and Chemical EngineeringGuangxi UniversityNanning 530004China School of Chemistry and Chemical Engineering Guangxi MinzuUniversity Nanning 530006 China School of Minerals Processing and Bioengineering Central South UniversityChangsha 410083China

A stable,efficient,and economical bifunctional electrolytic catalyst would be incredibly beneficial for the development of hydrogen production by electrocatalytic water *** this study,we synthesized a novel MnS–MnO heterogeneous nanocube@n,S-doped carbon(MnS–MnO@nSC).MnS–MnO nanocubes possess rich heterogeneous interfaces and plentiful catalytic active sites to promote electrochemical reactions,while the n,S-doped carbon shell possesses excellent conductivity and catalytic properties and protects the ***–MnO@nSC exhibited excellent electrochemical properties as an effective bifunctional electrocatalyst for the hydrogen evolution reaction(HER)and oxygen evolution reaction(OER)in KOH *** the HER,the overpotential was as low as 124 mV at a current density of 10 mA·cm^(-2)while in the OER,it was only 340 mV at 100 mA·cm^(-2)under the same *** addition,a MnS–MnO@nSC||MnS–MnO@nSC electrolyzer exhibited almost comparable activity and higher steadiness than those exhibited by the state-of-the-art Pt/C||RuO_(2)/C system for full water splitting in KOH solution.

关键词： Manganese sulfide Manganese oxide Doped carbon Heterogeneous nanocube Water splitting

Accelerated heterogenous ring-opening polymerization towards well-defined helical poly(n-allyl alanine)with clickable side chains

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Science China Chemistry 2024年第6期67卷 2056-2062页

作者： Anyao Ma Xin wang Sunting Xuan Zhengbiao Zhang College of Chemistry Chemical Engineering and Materials ScienceSoochow UniversitySuzhou215123China State Key Laboratory of Radiation Medicine and Protection Soochow UniversitySuzhou215123China

Well-defined poly(n-allyl alanine)has been synthesized by heterogenous ring-opening polymerization(HROP)of less reactive n-allyl-alanine n-carboxyanhydride,using acetic acid as the catalyst and benzylamine as the initiator,in non-polar ***,the polymerization exhibited typical features of living polymerization though both monomer(liquid)and polymer(solid)have minimal solubility in *** obtained polymer showed a stable helix structure independent of the temperatures screened,as evidenced by circular dichroism ***,the preliminary study demonstrated that the side chains can be post-functionalized through thiol-ene click chemistry with quantitative ***,this work provides guidance for the development of accelerated HROP of other liquid monomers bearing low ***,the helical and functionalizable poly(n-allyl alanine)could be a useful“clickable platform”for the design of variable biomaterials via efficient click chemistry.

关键词： heterogenous ring-opening polymerization controlled polymerization stable helix clickable n-substituted polypeptide di-substituted polypeptoid