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How interfacial electron-donating defects influence the structure and charge of gold nanoparticles on TiO_(2)support

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Nano Research 2024年第7期17卷 5965-5974页

作者： Guang-Jie Xia Yu Fu Wei Cao Jun Li Yang-Gang Wang department of chemistry and Guangdong Provincial Key Laboratory of Catalysis Southern University of Science and TechnologyShenzhen 518055China School of Physical Sciences Great Bay UniversityDongguan 523000China department of chemistry Tsinghua UniversityBeijing 100084China

The reduction degree of TiO_(2)support is critical to the performances of metal *** many previous theoretical calculations,only the bridge oxygen vacancy(Ov)was considered as the electron-donating defect on reduced rutile TiO_(2)(r-TiO_(2−x))***,titanium adatoms(Tiad.),oxidized titanium islands(***),and acid hydroxyls(ObrH)also exist at the metal/support *** conducting density functional theory(DFT)calculations and ab initio molecular dynamics(AIMD)simulations,we compared r-TiO_(2−x)surfaces with Ov,Tiad.,***,and ObrH sites loaded with Au nanoparticles(NPs).The results showed the Au NPs were oxygen-phobic but titanium-philic,resulting in wetting of Ov and *** short contact with *** and *** Bader charges of Au NPs(QM)showed a good linear relationship with the ideal number of donating electrons(Ne)from the defective sites(QM=−KeNe+QM,S),demonstrating the intrinsic electron allocation at the *** Ov,Tiad.,and *** exhibited similar slopes(Ke),relatively steeper than that of *** means in the scope of Au NP charge state,the *** *** have a close electron-donating ability with Ov,but the ObrH donates relatively fewer *** linear relationship can be extended approximately to other *** higher the metal work function,the steeper the Ke for easier electron donation from defective *** stronger the metal oxygen affinity,the more positive the intercept(QM,S).That explains the easy generation of metallic or negative Pt and Au NPs on r-TiO_(2−x),but hard for Cu and Zn in *** provides theoretical guidance for regulating the charge of metal NPs over TiO_(2−x)supports.

关键词： metal-support interaction titanium oxide oxygen vacancy surface hydroxyl titanium adatom

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Rational molecular design of efficient yellow-red dendrimer TADF for solution-processed OLEDs: a combined effect of substitution position and strength of the donors

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Science China chemistry 2024年第5期67卷 1613-1623页

作者： Changfeng Si Dianming Sun Tomas Matulaitis David B.Cordes Alexandra M.Z.Slawin Eli Zysman-Colman Organic Semiconductor centre EaStCHEM School of ChemistryUniversity of St AndrewsSt AndrewsKY169STUK

The development of high-performance solution-processed red organic light-emitting diodes(OLEDs) remains a challenge,particularly in terms of maintaining efficiency at high luminance. Here, we designed and synthesized four novel orange-red thermally activated delayed fluorescence(TADF) dendrimers that are solution-processable: 2GCz BP, 2DPACz BP, 2FBP2GCz and 2FBP2DPACz. We systematically investigated the effect of substitution position and strength of donors on the optoelectronic properties. The reverse intersystem crossing rate constant(kRISC) of the emitters having donors substituted at positions 11and 12 of the dibenzo[a,c]phenazine(BP) is more than 10-times faster than that of compounds substituted having donors substituted at positions 3 and 6. Compound 2DPACz BP, containing stronger donors than 2GCz BP, exhibits a red-shifted emission and smaller singlet-triplet energy splitting, ΔE_(ST), of 0.01 e V. The solution-processed OLED with 10 wt% 2DPACz BP doped in m CP emitted at 640 nm and showed a maximum external quantum efficiency(EQE_(max)) of 7.8%, which was effectively maintained out to a luminance of 1,000 cd m-2. Such a device's performance at relevant display luminance is among the highest for solution-processed red TADF OLEDs. The efficiency of the devices was improved significantly by using 4Cz IPN as an assistant dopant in a hyperfluorescence(HF) configuration, where the 2DPACz BP HF device shows an EQEmaxof 20.0% at λEL of 605 nm and remains high at 11.8% at a luminance of 1,000 cd m-2, which makes this device one of the highest efficiency orange-to-red HF SP-OLEDs to date.

关键词： thermally activated delayed fluorescence solution-processing red OLEDs dibenzo[a,c]phenazine dendrimers

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Single-cluster electronics using metallic clusters:Fabrications,regulations,and applications

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Nano Research 2024年第1期17卷 65-78页

作者： Caiyun Wei Wei Xu Shurui Ji Ruiyun Huang Junyang Liu Wenqiu Su Jie Bai Jiale Huang Wenjing Hong State Key Laboratory of Physical chemistry of Solid Surfaces National Engineering Research Centre of Chemicals for Electronic ManufacturingCollege of Chemistry and Chemical Engineering&Innovation Laboratory for Sciences and Technologies of Energy Materials of Fujian Province(IKKEM)Xiamen UniversityXiamen 361005China

Metallic clusters,ranging from 1 to 2 nm in size,have emerged as promising candidates for creating nanoelectronic devices at the single-cluster *** the intermediate quantum properties between metals and semiconductors,these metallic clusters offer an alternative pathway to silicon-based electronics and organic molecules for miniaturized electronics with dimensions below 5 *** progress has been made in studies of single-cluster electronic ***,a clear guide for selecting,synthesizing,and fabricating functional single-cluster electronic devices is still *** review article provides a comprehensive overview of single-cluster electronic devices,including the mechanisms of electron transport,the fabrication of devices,and the regulations of electron transport ***,we discuss the challenges and future directions for single-cluster electronic devices and their potential applications.

关键词： single-cluster junctions electronic properties electron transport metallic clusters structure regulation

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Disentangling distinct Cu surface sites for electrocatalytic CO_(2)-to-CO and CO-to-C_(2+)conversion

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Science China chemistry 2024年第4期67卷 1047-1048页

作者： Kun Jiang Wen-Bin Cai Interdisciplinary Science Research centre School of Mechanical EngineeringShanghai Jiao Tong UniversityShanghai 200240China Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials Collaborative Innovation Center of Chemistry for Energy MaterialsDepartment of ChemistryFudan UniversityShanghai 200438China

Electrochemical CO_(2)reduction reaction(CO_(2)RR)is a promising strategy to curb anthropogenic carbon emissions,for which intermittent renewable electricity could be stored as chemical energy within carbon-based fuel... 详细信息

关键词： carbon Electrochemical surface

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Critical Role of Ethylene-Propylene Block Copolymer in Impact Polypropylene Copolymer

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Chinese Journal of Polymer Science 2024年第3期42卷 344-351,I0007页

作者： Yu-Hui Tang Na Zhang Wei Bao Wei Jiang Yuan Lin Zhao-Hui Su State Key Laboratory of Polymer Physics and chemistry Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun 130022China School of Applied chemistry and Engineering University of Science and Technology of ChinaHefei 230026China

Ethylene-propylene block copolymer(EbP) is a vital component in impact polypropylene copolymer(IPC), yet its distribution in the multiphase composite material and how it influences the phase structure and the mechanical properties are not well understood. In this work,four IPCs were investigated by atomic force microscopy-infrared(AFM-IR) to assess the phase compositions in situ, based on which in conjunction with the chain microstructure information obtained ex situ the distributions of the copolymer components were derived for each alloy. For the IPCs whose EbP comprises long P and long E segments, the EbP fraction was found to phase separate from the rubber and the PP matrix to form the cores of the disperse particles with the E-P segmented copolymer(EsP). In contrast, in the IPC with EbP composed of long P and short E segments, the EbP fraction formed an outer shell for the rubber particles with the cores comprising the EsP alone, and this IPC, containing a lower E comonomer content than its counterpart, exhibited both better impact resistance and higher flexural modulus. These results clarify how the chain structure of EbP governs the phase morphology in IPC, which in turn impacts the properties of the composite material.

关键词： Impact polypropylene copolymers AFM-IR Ethylene-propylene block copolymers Core-shell rubber particles

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Kinetic network models to elucidate aggregation dynamics of aggregation-induced emission systems

Aggregate

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Aggregate 2024年第1期5卷 1-8页

作者： Zige Liu Michae L.Kalin Bojun Liu Siqin Cao Xuhui Huang Theoretical chemistry Institute Department of ChemistryUniversity of Wisconsin-MadisonMadisonWisconsinUSA Biophysics University of Wisconsin-MadisonMadisonWisconsinUSA

Aggregation-induced emission(AIE)is a phenomenon where a molecule that is weakly or non-luminescent in a diluted solution becomes highly emissive when *** luminogens(AIEgens)hold promise in diverse applications like bioimaging,chemical sensing,and *** in AIE luminescence is also critical for understanding aggregation kinetics as the aggregation process is an essential component of AIE *** investigation of AIEgen aggregation is challenging due to the fast timescale of the aggregation and the amorphous aggregate *** simulations such as molecular dynamics(MD)simulation provide a valuable approach to complement experiments with atomic-level knowledge to study the fast dynamics of aggregation ***,individual simulations still struggle to systematically elucidate heterogeneous kinetics of the formation of amorphous AIEgen *** network models(KNMs),constructed from an ensemble of MD simulations,hold great potential in addressing this *** these models,dynamic processes are modeled as a series ofMarkovian transitions occurring among metastable conformational states at discrete time *** this perspective article,we first review previous studies to characterize the AIEgen aggregation kinetics and their *** then introduce KNMs as a promising approach to elucidate the complex kinetics of aggregations to address these *** importantly,we discuss our perspective on linking the output of KNMs to experimental observations of time-resolved AIE *** expect that this approach can validate the computational predictions and provide great insights into the aggregation kinetics for AIEgen *** insights will facilitate the rational design of improved AIEgens in their applications in biology and materials sciences.

关键词： hydrophobic aggregation kinetic network models molecular dynamics simulations

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Phase modulation of nickel-tin alloys in regulating electrocatalytic nitrogen reduction properties

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Rare Metals 2024年第6期43卷 2851-2858页

作者： Lin Wang Hang-Ning Liu Xin Meng Chang-Hui Sun Hai-Dong Liu Liang-Yu Gong Zhen-Hua Yan Jie Wang College of chemistry and Pharmaceutical Sciences Qingdao Agricultural UniversityQingdao 266109China department of chemistry-Angstrom Laboratory Uppsala University75121UppsalaSweden Key Laboratory of Advanced Energy Materials chemistry(Ministry of Education) College of ChemistryNankai UniversityTianjin 300071China

Electrocatalytic nitrogen reduction reaction(NRR)is one of the attractive methods for ammonia(NH_(3))production at ambient conditions,but the catalytic performance largely depends on the physical properties of the ***,Ni-Sn alloy nanoparticles with well-controlled physical properties have been synthesized via a simple two-step method,which are applied as efficient electrocatalysts for the NRR.

关键词： alloys alloy nickel

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Post lithium-sulfur battery era:challenges and opportunities towards practical application

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Science China chemistry 2024年第1期67卷 106-121页

作者： Jiahang Chen Yang Zhang Jun Yang Yanna Nuli Jiulin Wang State Key Laboratory of chemistry and Utilization of Carbon-Based Energy Resources College of ChemistryXinjiang UniversityUrumqi 830046China department of Chemical Engineering Shanghai Jiao Tong UniversityShanghai 200240China

Lithium-sulfur(Li-S)batteries have been regarded as a promising next-generation energy storage system owing to the high theoretical energy density and natural abundance of *** fundamental researches have pushed the flourishing development on electrochemical behaviors in recent 20 *** is time to evolve into post-Li-S battery era with the pursuit towards practical *** the landmark leap,numerous new challenges appear under harsh conditions,such as high sulfur loading,low cathode density,lean electrolyte and limited lithium ***,we summarize the considerable parameters of pouch Li-S cells and review the pioneering studies focused on the cathode structure,conversion kinetics,electrode interphase and battery *** interwoven relationship of these key points is concluded and discussed,which provides guidance to future researches aiming to safe and long-lifespan Li-S batteries with high energy density.

关键词： lithium-sulfur batteries practical application harsh conditions energy density pouch cells

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DMF-scMT-seq linking methylome and transcriptome within single cells with digital microfluidics

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Science China chemistry 2024年第6期67卷 2070-2078页

作者： Xing Xu Xi Zeng Xin Lin Shiyan Lin Shanshan Liang Tian Tian Rui Su Jia Song Chaoyong Yang Collaborative Innovation Center of chemistry for Energy Materials The MOE Key Laboratory of Spectrochemical Analysis and InstrumentationState Key Laboratory of Physical Chemistry of Solid SurfacesDepartment of Chemical BiologyCollege of Chemistry and Chemical EngineeringThe First Affiliated Hospital of Xiamen UniversityXiamen UniversityXiamen361005China Institute of Molecular Medicine Renji HospitalShanghai Jiao Tong University School of MedicineShanghai200127China chemistry and Materials Science College Shanghai Normal UniversityShanghai200234China chemistry and Biomedicine Innovation Center(ChemBIC) School of Chemistry and Chemical EngineeringNanjing UniversityNanjing210023China

Single-cell joint analysis of methylome and transcriptome reveals how the methylation regulates the transcriptional ***,traditional bench-top protocols for single-cell DNA methylation and RNA transcription co-detection are laborintensive,cost-ineffective and ***,we establish the DMF-sc MT-seq,a highly-efficient and cost-effective method to simultaneously analyze single-cell DNA methylation and transcriptional activity based on digital *** MT-seq automates the workflow of single-cell isolation,cellular hypotonic lysis,nucleic acid separation and methylome/transcriptome library construction in a contactless and addressable *** system ensures high accuracy(R>0.85),high gene detection ability(14,697 genes per cell at 4 million sequencing depth),and high CpG coverage(677,198 CpG sites per cell at 1million sequencing depth).By using DMF-sc MT-seq,the relationship of DNA methylation and RNA transcription under different genomic contexts is *** further apply DMF-sc MT-seq to study the dynamics of transcription regulation with methylation-inhibiting anti-tumor Decitabine,and identify the methylated promoter/gene body driven genes in response to Decitabine ***-sc MT-seq facilitates the construction of the correlation of DNA methylation and transcriptional activity at the single-cell level in a flexible,sensitive and accurate way,which is anticipated to be a powerful tool in studying single-cell biological systems.

关键词： single-cell analysis digital microfluidics methylome sequencing transcriptome sequencing

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Recent advances on bismuth oxyhalides for photocatalytic CO_(2)reduction

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Journal of Environmental Sciences 2024年第6期140卷 183-203页

作者： Liangpang Xu Jimmy C.Yu Ying Wang department of chemistry The Chinese University of Hong KongShatinNew TerritoriesHong Kong 999077China

Photocatalytic conversion of CO_(2)into fuels such as CO,CH_(4),and CH_(3)OH,is a promising approach for achieving carbon *** oxyhalides(BiOX,where X=Cl,Br,and I)are appropriate photocatalysts for this purpose due to the merits of visible-light-active,efficient charge separation,and easy-to-modify crystal structure and surface *** practical applications,multiple strategies have been proposed to develop high-efficiency BiOX-based *** review summarizes the development of different approaches to prepare BiOX-based photocatalysts for efficient CO_(2)*** the review,the fundamentals of photocatalytic CO_(2)reduction are ***,several widely used modification methods for BiOX photocatalysts are systematacially discussed,including heterojunction construction,introducing oxygen vacancies(OVs),Bi-enrichment,heteroatom-doping,and morphology ***,the challenges and prospects in the design of future BiOX-based photocatalysis for efficient CO_(2)reduction are examined.

关键词： Bismuth oxyhalides Photocatalysis CO_(2)reduction Modification methods

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