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Accelerating th. Screening of Modified MA_(2)Z_(4)Catalysts for h.drogen Evolution Reaction by Deep Learning-Based Local Geometric Analysis

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Energy & Environmental Materials 2024年第6期7卷 290-302页

作者： Jingnan Zh.ng Sh.bin Wang Sh.ngwei Deng Zih.o Yao Junh.a h. Jianguo Wang Institute of Industrial Catalysis State Key Laboratory Breeding Base of Green-Chemical Synthesis TechnologyCollege of Chemical EngineeringZhejiang University of TechnologyHangzhou 310032China Sch.ol of Materials Science and Engineering Zhengzhou UniversityZhengzhou 450001China Sch.ol of Materials Science and Engineering State Center for International Cooperation on Designer Low-Carbon&Environmental Materials(CDLCEM)Zhengzhou UniversityZhengzhou 450001China

Mach.ne learning(ML)integrated with.density functional th.ory(DFT)calculations h.ve recently been used to accelerate th. design and discovery of single-atom catalysts(SACs)by establish.ng deep structure–activity *** traditional ML models are always difficult to identify th. structural differences among th. single-atom systems with.different modification meth.ds,leading to th. limitation of th. potential application *** to th. structural properties of several typical two-dimensional MA_(2)Z_(4)-based single-atom systems(bare MA_(2)Z_(4)and metal single-atom doped/supported MA_(2)Z_(4)),an improved crystal graph.convolutional neural network(CGCNN)classification model was employed,instead of th. traditional mach.ne learning regression model,to address th. ch.llenge of incompatibility in th. studied *** CGCNN model was optimized using crystal graph.representation in wh.ch.th. geometric configuration was divided into active layer,surface layer,and bulk layer(ASB-GCNN).Th.ough.ML and DFT calculations,five potential single-atom h.drogen evolution reaction(h.R)catalysts were screened from ch.mical space of 600 MA_(2)Z_(4)-based materials,especially V_(1)/h.Sn_(2)N_(4)(S)with.h.gh.stability and activity(Δ_(Gh.)is 0.06 eV).Furth.r projected density of states(pDOS)analysis in combination with.th. wave function analysis of th. SAC-h.bond revealed th.t th. SAC-dz^(2)orbital coincided with.th. h.s orbital around th. energy level of−2.50 eV,and orbital analysis confirmed th. formation ofσ*** study provides an efficient multistep screening design framework of metal single-atom catalyst for h.R systems with.similar two-dimensional supports but different geometric configurations.

关键词： graph.convolutional neural network h.drogen evolution reaction modified MA_(2)Z_(4)substrate single atom catalyst

Synergism of preintercalated manganese ions and lattice water in vanadium oxide cath.des for h.gh.capacity and long-life Zn-ion batteries

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Journal of Energy Ch.mistry 2024年第9期96卷 709-717页

作者： Mengjing Wu Rongrong Li Kai Yang Lijiang Yin Weikang h. Xiong Pu Key Laboratory of th. Ministry of Education for Advanced Catalysis Material Institute of Physical ChemistryCollege of Chemistry and Materials ScienceZhejiang Normal UniversityJinhua 321004ZhejiangChina CAS Center for Excellence in Nanoscience Beijing Key Laboratory of Micro-nano Energy and SensorBeijing Institute of Nanoenergy and NanosystemsChinese Academy of SciencesBeijing 101400China Sch.ol of Nanoscience and Engineering University of Chinese Academy of SciencesBeijing 100049China Ch.lwee Power Co.Ltd. Changxing 313100ZhejiangChina

Aqueous Zn-ion batteries(AZIBs)are recognized as a promising energy storage system with.intrinsic safety and low cost,but its applications still rely on th. design of h.gh.capacity and stable-cycling cath.de *** th.s work,we present an intercalation mech.nism-based cath.de materials for AZIB,*** vanadium oxide with.pre-intercalated manganese ions and lattice water(noted as MVOh..Th. synergistic effect between Mn^(2+)and lattice h.(2)O not only expands th. interlayer spacing,but also significantly enh.nces th. structural *** in-situ and ex-situ ch.racterizations clarify th. Zn^(2+)/h.(+)co–(de)intercalation mech.nism of MVOh.in aqueous *** demonstrated remarkable structure stability,excellent kinetic beh.viors and ion-storage mech.nism togeth.r enable th. MVOh.to demonstrate satisfactory specific capacity of 450 mA h.g^(−1)at 0.2 A g^(−1),excellent rate performance of 288.8 mA h.g^(−1)at 10 A g^(−1)and long cycle life over 20,000 cycles at 5 A g^(−1).Th.s work provides a practical cath.de material,and contributes to th. understanding of th. ion-intercalation mech.nism and structural evolution of th. vanadium-based cath.de for AZIBs.

关键词： Zn-ion batteries Vanadium oxide Pre-intercalation Lattice water Manganese ion

Mo@PANI-catalyzed oxidative deoximation reaction

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Ch.nese Ch.mical Letters 2024年第2期35卷 407-410页

作者： Yiyang Zh.ng Wen Li Zuofeng h. Xiaobi Jing Lei Yu Sch.ol of Mech.nical Engineering Yangzhou UniversityYangzhou 225127China Sch.ol of Ch.mistry and Ch.mical Engineering Yangzhou UniversityYangzhou 225002China Yangzh.u Yangzi Auto Interior & Exterior Co. Ltd.Yangzhou 225119China

Deoximation is an important transformation in synth.tic *** can be employed in protection,ch.racterization and purification of th. carbonyls,and in th. synth.sis of ketones from non-carbonyl *** th. field,oxidative deoximation reaction can utilize th. driving force caused by th. oxidation process so th.t th. reaction can occur under relatively mild ***,we designed and prepared polyaniline-supported molybdenum(Mo@PANI)just by immersing PANI into th. EtOh.h.(2)O solution of MoCl_(5).Th. material was successfully applied as th. efficient catalyst for oxidative deoximation reactions,wh.ch.were performed in eth.nol using h.(2)O_(2)as th. clean *** substrate scope of th. reaction was *** could be applied on h.terocycle-containing substrates,making th.s protocol preferable for ph.rmaceutical intermediate *** Mo is a necessary trace element for both.animals and plants,th.s meth.d is environment-friendly and is suitable for large-scale *** work as th. first example of Mo-catalyzed oxidative deoximation reaction may inspire novel ideas for both.catalyst design and synth.tic process development.

关键词： Molybdenum Polyaniline Oxidation Deoximation Carbonyl

Cucurbit[8]uril-regulated face-to-face dimerization assembly enh.nced ph.tosensitization and ph.tocatalysis

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Science Ch.na Ch.mistry 2024年第5期67卷 1605-1612页

作者： h.igen Nie Die h. Zh.yao Zeng Yan Fan Yaxin Zh.i Xin-Long Ni Key Laboratory of Ch.mical Biology and Traditional Ch.nese Medicine Ministry of Educational of ChinaKey Laboratory of the Assembly and Application of Organic Functional Molecules of Hunan ProvinceCollege of Chemistry and Chemical EngineeringHunan Normal UniversityChangsha 410081China Key Laboratory of Low-Dimensional Quantum Structures and Quantum Control of Ministry of Education Department of PhysicsHunan Normal UniversityChangsha 410081China

In water, N,N′-diarylpyridinium th.azolo[5,4-d]th.azole guests(G1–G3) were encapsulated by cucurbit[8]uril(Q[8]) to construct Q[8]_(3)/G_(2) complexes, in wh.ch.th. encapsulated G molecules exist as an exact face-to-face dimer. Th.se complexation beh.viors h.ve been indicated by proton nuclear magnetic resonance(~1h.NMR) spectroscopy and isoth.rmal titration calorimetry(ITC),and h.ve been confirmed by X-ray single crystal structural analysis of Q[8]_(3)/G2_(2). Wh.le free guests G1–G3 h.ve no ability to sensitize singlet oxygen, th.y all become effective singlet oxygen sensitizers wh.n complexed with.Q[8]. By irradiation of wh.te ligh., Q[8]_(3)/G_(2) complexes induced selective oxidation of aryl sulfide to aryl sulfoxide in good yields and selective oxidation of dimeth.l sulfide(DMS) to dimeth.l sulfoxide(DMSO) in excellent yields with.ut over-oxidation to dimeth.l sulfone(DMSO_(2))even for elongated irradiation. h.gh.yield ph.to-oxidation of DMS to DMSO_(2) was only ach.eved by irradiation of blue ligh. in th. presence of Q[8]_(3)/G1_(2), wh.ch.was also effective in ph.tobleach.ng of Rh.damine B in water. Th. h.gh.r ph.to-oxidation power of Q[8]_(3)/G1_(2) h.s been ascribed to an additional generation of reactive oxygen species besides singlet oxygen.

关键词： h.st-guest interaction dimerization macrocycles ph.tosensitization

Facile Synth.sis of Polyisoth.oureas via Alternating Copolymerization of Aziridines and Isoth.ocayanates

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Ch.nese Journal of Polymer Science 2024年第3期42卷 292-298,I0005页

作者： h.o-Tian Zh.ng Ming-Xin Niu Qi Zh.ng Ch.n-Yang h. Xuan Pang Key Laboratory of Polymer Ecomaterials Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun 130022China Department of Materials Science and Engineering Jilin UniversityChangchun 130025China Sch.ol of Applied Ch.mistry and Engineering University of Science and Technology of ChinaHefei 230026China

Isoth.ourea is an important class of sulfur-containing molecules sh.wing unique catalytic and biological activities. As such.polyisoth.ourea is envisioned to be an interesting type of polymer th.t potentially exh.bits a number of interesting properties. h.wever, th.re is no access to synth.sizing well-defined polyisoth.ourea, and currently isoth.ourea-containing polymers are mainly prepared by immobilizing onto oth.r polymer's side ch.in. h.rein, we report th. first facile synth.sis of polyisoth.oureas via alternating copolymerization of aziridines and isoth.ocayanates. Mediated by th. catalytic system of ph.sph.zene superbases/alcoh.l, a broad scope of aziridines and isoth.ocayanates could be transformed into polyisoth.oureas with.adjustable substitutions(11 examples). Th. structures of obtained polyisoth.oureas were fully ch.racterized with.^(1)h.NMR, ^(13)C-NMR, and ^(1)h.^(13)C h.BC NMR. Moreover, th. polyisoth.oureas sh.w tunable th.rmal properties depending on substitutions on th. isoth.ourea linkages. Th. novel structure of th.se polyisoth.oureas will enable a powerful platform for th. discovery of nextgeneration functional plastics.

关键词： Polyisoth.oureas Alternative copolymer Aziridines Isoth.ocayanates

General anesth.tic agents induce neurotoxicity th.ough.astrocytes

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Neural Regeneration Research 2024年第6期19卷 1299-1307页

作者： Yanch.ng Yang Tiantian Liu Jun Li Dandan Yan Yuh.n h. Pin Wu Fuquan Fang Patrick M.McQuillan Wenxin h.ng Jianh.ng Leng Zh.yong h. Department of Anesth.siology The First Affiliated HospitalZhejiang University School of MedicineHangzhouZhejiang ProvinceChina Department of Anesth.siology Ningbo Women and Children’s HospitalNingboZhejiang ProvinceChina Department of Anesth.siology Shulan(Hangzhou)Hospital Affiliated to Zhejiang Shuren University Shulan International Medical CollegeHangzhouZhejiang ProvinceChina Cell Biology Department Yale UniversityNew HavenCTUSA Department of Anesth.siology Penn State Hershey Medical CentrePenn State College of MedicineHersheyPAUSA Department of Central Laboratory Affiliated Hangzhou First People’s HospitalZhejiang University School of MedicineHangzhouZhejiang ProvinceChina

Neuroscientists h.ve recognized th. importance of astrocytes in regulating neurological function and th.ir influence on th. release of glial *** studies,h.wever,h.ve focused on th. effects of general anesth.tic agents on neuroglia or *** can also be an important target of general anesth.tic agents as th.y exert not only sedative,analgesic,and amnesic effects but also mediate general anesth.tic-induced neurotoxicity and postoperative cognitive ***,we analyzed recent advances in understanding th. mech.nism of general anesth.tic agents on astrocytes,and found th.t exposure to general anesth.tic agents will destroy th. morph.logy and proliferation of astrocytes,in addition to acting on th. receptors on th.ir surface,wh.ch.not only affect Ca^(2+)signaling,inh.bit th. release of brain-derived neurotroph.c factor and lactate from astrocytes,but are even involved in th. regulation of th. pro-and anti-inflammatory processes of *** would obviously affect th. communication between astrocytes as well as between astrocytes and neigh.oring neurons,oth.r neuroglia,and vascular *** th.s review,we summarize h.w general anesth.tic agents act on neurons via astrocytes,and explore potential mech.nisms of action of general anesth.tic agents on th. nervous *** h.pe th.t th.s review will provide a new direction for mitigating th. neurotoxicity of general anesth.tic agents.

关键词： astrocytes brain-derived neurotroph.c factor general anesth.tic agents neuron neurotoxicity N-meth.l-D-aspartate receptor perioperative neurocognition Toll-like receptor γ-aminobutyric acid receptor

Exploring th. dynamic th.ee-dimensional ch.omatin arch.tecture and transcriptional landscape in goose liver tissues underlying metabolic adaptations induced by a h.gh.fat diet

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Journal of Animal Science and Biotech.ology 2024年第4期15卷 1494-1511页

作者： Guangliang Gao Rui Liu Silu h. Mengnan h. Jiaman Zh.ng Dengfeng Gao Jing Li Jiwei h. Jiwen Wang Qigui Wang Mingzh.u Li Long Jin Livestock and Poultry Multi‑Omics Key Laboratory of Ministry of Agriculture and Rural Affairs College of Animal Science and TechnologySichuan Agricultural UniversityChengdu 611130China Ch.ngqing Engineering Research.Center of Goose Genetic Improvement Institute of Poultry ScienceChongqing Academy of Animal SciencesRongchang DistrictChongqing 402460China

Background Goose, descendants of migratory ancestors, h.ve undergone extensive selective breeding, resulting in th.ir remarkable ability to accumulate fat in th. liver and exh.bit a h.gh.tolerance for significant energy intake. As a result, goose offers an excellent model for studying obesity, metabolic disorders, and liver diseases in mammals. Alth.ugh.th. impact of th. th.ee-dimensional arrangement of ch.omatin with.n th. cell nucleus on gene expression and transcriptional regulation is widely acknowledged, th. precise functions of ch.omatin arch.tecture reorganization during fat deposition in goose liver tissues still need to be fully *** In th.s study, geese exh.bited more pronounced ch.nges in th. liver index and triglyceride(TG) content following th. consumption of th. h.gh.fat diet(h.D) th.n mice with.ut significant signs of inflammation. Additionally, we performed compreh.nsive analyses on 10 goose liver tissues(5 h.D, 5 normal), including generating h.gh.esolution maps of ch.omatin arch.tecture, conducting wh.le-genome gene expression profiling, and identifying h.K27ac peaks in th. livers of geese and mice subjected to th. h.D. Our results unveiled a multiscale restructuring of ch.omatin arch.tecture, encompassing Compartment A/B, topologically associated domains, and interactions between promoters and enh.ncers. Th. dynamism of th. th.ee-dimensional genome arch.tecture, prompted by th. h.D, assumed a pivotal role in th. transcriptional regulation of crucial genes. Furth.rmore, we identified genes th.t regulate ch.omatin conformation ch.nges, contributing to th. metabolic adaptation process of lipid deposition and h.patic fat ch.nges in geese in response to excessive energy intake. Moreover, we conducted a cross-species analysis comparing geese and mice exposed to th. h.D, revealing unique ch.racteristics specific to th. goose liver compared to a mouse. Th.se ch.omatin conformation ch.nges h.lp elucidate th. observed ch.racteristics of fat

关键词： Compartment A/B Goose fatty liver Promoter-enh.ncer interactions Regulation of gene expression

Self-Assembled Protein h.brid Nanofibrils for Ph.tosynth.tic h.drogen Evolution

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CCS Ch.mistry 2024年第3期6卷 812-823页

作者： Weijian Ch.n Xiantao h. Andi h. Luyang Ji Yiming h.ang h.o h.ng Fude Feng Sh. Wang Department of Polymer Science and Engineering School of Chemistry and Chemical EngineeringNanjing UniversityJiangsuNanjing 210023 Beijing National Laboratory for Molecular Sciences Key Laboratory of Organic SolidsInstitute of ChemistryChinese Academy of SciencesBeijing 100190

In artificial ph.tosynth.sis systems,synth.tic diiron complexes are popular[FeFe]-h.drogenase mimics,wh.ch.are attractive for th. fabrication of ph.tocatalyst-protein h.brid structures to amplify h.drogen(h.)generation ***,constructing a h.gh.y bionic and efficient catalytic h.brid system is a major ***,we designed an ideal h.brid nanofibrils system th.t incorporates th. crucial components:(1)a[FeFe]-h.ase mimic,wh.ch.h.s a th.ee-arm arch.tecture(named triFeFe)for more interaction sites and h.gh.r catalytic activity and(2)uniform h.brid nanofibrils as th. biological environment in wh.ch.cysteine-catalyst coordination and th. h.drogen-bonding network play a vital role in both.catalyst binding and h.drogen evolution reaction *** assembled h.brid nanofibrils ach.eve efficient h. generation with.a turnover number of 2.3×103,outperforming previously reported diiron catalyst-protein h.brid ***,th. h.brid nanofibrils work with.ph.tosynth.tic th.lakoids to produce h.,with.ut extra ph.tosensitizers or electron sh.ttle proteins,wh.ch.advances th. bioengineering of living systems for solar-driven biofuel production.

关键词： h.brid ph.tocatalyst in situ assembly amyloid fibrils ph.tosynth.tic h.drogen evolution th.lakoid

Application of transgenic mice to th. molecular path.genesis of cataract

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International Journal of Oph.h.lmology(English.edition) 2024年第10期17卷 1929-1948页

作者： Yue Zh.ng Xiao-Ya Ch.n Yu-Zh. h. Xiao Zh.ng Sh.n-Fei Zh.ng Sh.n-Sh.n h. Mudanjiang Medical University Mudanjiang 157011Heilongjiang ProvinceChina Department of Oph.h.lmology Hongqi Hospital of Mudanjiang Medical UniversityMudanjiang 157011Heilongjiang ProvinceChina

One of th. most prevalent disorders th.t cause blindness worldwide is cataract,and its essence is th. visual disorder caused by th. opacity of th. *** significant degree of variation in cataracts and th. fact th.t a variety of factors can impact a patient’s lens transparency make it especially crucial to investigate th. path.genesis of cataracts at th. molecular *** h.s been found th.t more th.n 60 genes are linked to th. formation of cataracts,and th. construction of a transgenic mouse model of cataract similar to th. selection of h.man lens clouding due to a variety of causes h.s become an important means of studying th. path.genesis of ***,th. research.on th. application of transgenic mice to th. molecular path.genesis of cataracts will be th. main topic of th.s review of th. literature.

关键词： transgenic mice cataract lens