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Excitations in layered materials from a non-empirical Wannier-localized optimally-tuned screened rangeseparated hybrid functional

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npj Computational materials 2024年第1期10卷 132-140页

作者： María Camarasa-Gómez Stephen E.Gant Guy Ohad Jeffrey B.Neaton Ashwin Ramasubramaniam Leeor Kronik Department of Molecular Chemistry and Materials Science Weizmann Institute of ScienceRehovoth7610001Israel Department of Physics University of CaliforniaBerkeleyCA94720USA Materials Sciences Division Lawrence Berkeley National LaboratoryBerkeleyCA94720USA Kavli Energy NanoSciences Institute at Berkeley University of CaliforniaBerkeleyCA94720USA Department of Mechanical and Industrial Engineering University of Massachusetts AmherstAmherstMA01003USA Materials Science and Engineering Graduate Program University of MassachusettsAmherstAmherstMA01003USA

Accurate prediction of electronic and optical excitations in van der Waals(vdW)materials is a long-standing challenge for density functional *** recent Wannier-localized optimally-tuned screened range-separated hybrid(WOT-SRSH)functional has proven successful in non-empirical determination of electronic band gaps and optical absorption spectra for covalent and ionic ***,for vdW materials the tuning of the material-and structure-dependent functional parameters has only been attained ***,we present a non-empirical WOT-SRSH approach applicable to vdW materials,with the optimal functional parameters transferable between monolayer and *** apply this methodology to prototypical vdW materials:black phosphorus,molybdenum disulfide,and hexagonal boron nitride(in the latter case including zero-point renormalization).We show that the WOT-SRSH approach consistently achieves accuracy levels comparable to experiments and many-body perturbation theory(MBPT)calculations for band structures and optical absorption spectra,both on its own and as an optimal starting point for MBPT calculations.

关键词： theory optimal functional

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Rheological and stability analysis of cement pastes incorporating silica-based wastes

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Particuology 2024年第6期89卷 144-152页

作者： Julia da Rosa Martins Janaíde Cavalcante Rocha Dachamir Hotza Luciano Senff Graduate Program in Materials Science and Engineering(PPGMAT) Federal University of Santa Catarina(UFSC)Florianópolis88040-900SCBrazil Graduate Program in Civil Engineering(PPGEC) Federal University of Santa Catarina(UFSC)Florianópolis88040-900SCBrazil Graduate Program in Chemical Engineering(POSENQ) Federal University of Santa Catarina(UFSC)Florianópolis88040-900SCBrazil Department of Mobility Engineering Federal University of Santa Catarina(UFSC)Joinville89219-600SCBrazil

This study investigates the influence of waste characteristics,especially zeta potential,on the properties of cement pastes and *** focus is to evaluate the impact of the zeta potential of cement particles and waste materials on the sedimentation speed,rheology,and hardening time of stabilized cement *** Cement II F 40,retarder additive,silica,and fly ash were used in the *** pastes were prepared,and during the stabilization period,their rheological properties and pH were *** zeta potential and sedimentation speed of the cement and waste particles were measured at the pH that the pastes presented during the entire stabilization *** the stabilization period,the pastes were subjected to the hardening time *** zeta potential analyses revealed diverse values for the different powder types,with the cement particles exhibiting a zeta potential of−3.0 mV,the silica particles exhibiting−10.5 mV,and the fly ash particles exhibiting−20.3 *** influence of the high zeta potential modulus was observed on the sedimentation speed,with the solution containing fly ash exhibiting a speed of 40.01μm/s,whereas the solution containing only cement exhibited a speed of 99.38μm/*** the pastes,the results indicate that the presence of fly ash particles with a significantly negative zeta potential led to a 16%reduction in hardening time compared to particles with a lower modulus of zeta *** tests showed that the inclusion of fly ash particles prevented the formation of *** the zeta potential influenced agglomerate formation and hardening time,it was found to have no effect on yield stress or viscosity.

关键词： Wastes Zeta potential Setting time Rheometry

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The role of unfused-ring-based small-molecule acceptors as the third component in ternary organic photovoltaics

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Journal of materials Chemistry C 2024年第31期12卷 12004-12014页

作者： Jiang, Bing-Huang Chen, Yi-Sheng You, Yu-Chi Su, Yu-Wei Chang, Chun-Yen Shih, Hui-Shan Shi, Zhong-En Chen, Chih-Ping Wong, Ken-Tsung Department of Materials Engineering Ming Chi University of Technology Organic Electronic Research Center Ming Chi University of Technology Department of Chemistry National Taiwan University Department of Molecular Science and Engineering Institute of Organic and Polymeric Materials National Taipei University of Technology Department of Chemical Engineering Feng Chia University College of Engineering Chang Gung University Institute of Atomic and Molecular Science Academia Sinica

The intricate blend morphology of ternary systems and its correlation with organic photovoltaic (OPV) performance remain incompletely understood. Here, three unfused-ring small-molecule acceptors were utilized as guest acceptors of the benchmark active layer PM6:Y6 to probe nanophase separation and energy loss phenomena. Those acceptors feature a napththobistrazole (NTz) bridging two cyclopenta[2,1-b,3,4-b′]dithiophene (CPDT) groups as the central unit which is equipping 2-(3-oxo-2,3dihydro-1H-inden-1-ylidene)malononitrile (ID), 2-(5,6-difluoro3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile (2F), and malononitrile (CN) groups as terminal groups respectively. The blend morphology of ternary active layers along with their optoelectronic properties were fully analyzed. Grazing-incidence wide-angle X-ray scattering (GIWAXS) unveiled that the end group of the guest acceptor influences nanophase separation within the ternary blend, affecting energy losses, particularly non-radiative recombination in the corresponding OPV. Among them, NTzCPDT2F, sharing the same end group as Y6, exhibited the highest open-circuit voltage (V_OC) and power conversion efficiency. This can be attributed to favorable end-to-end molecular packing between NTzCPDT2F and Y6, promoting nanophase separation. Our demonstration offers a deeper understanding of how blend nanophase separation governs the energy loss and V_OC of OPVs, providing a new design principle for acceptors. © 2024 The Royal Society of Chemistry.

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Application of on-pack pH indicators to monitor freshness of modified atmospheric packaged raw beef

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Food Quality and Safety 2024年第4期8卷 710-719页

作者： Debarati Bhadury Humayun Nadeem Maoqi Lin Jennifer.M.Dyson Kellie L.Tuck Joanne Tanner School of Chemistry Monash UniversityClaytonAustralia Bioresource Processing Research Institute of Australia(BioPRIA) Department of Chemical and Biological EngineeringMonash UniversityClaytonAustralia Materials Science and Engineering Monash UniversityClaytonAustralia Department of Biochemistry&Molecular Biology Biomedicine Discovery InstituteClaytonAustralia

Objectives:To deveop on-pack visual indicators for the real-time monitoring of raw beef steaks in a modified atmospheric packaging(MAP).materials and Methods:Three indicators were prepared by spray deposition of a nanocellulose suspension(1.5%,in mass)with the desired concentration of the pH-sensitive indicators,either red cabbage(RC)extract,black carrot(BC)extract,or chlorophenol red(CPR).The responsiveness of the colorimetric pH indicators,assessed visually and by CiE-Lab quantitative analysis,to the freshness of raw beef steaks stored under MAP conditions at 4℃ or 20℃,was analysed ***:All the indicators showed a colour change for beef steak stored at 4℃ for 7 d that was noticeable with the naked eye and had a △E value>*** sensitivity of the RC pH indicator was superior to that of the BC and CPR pH indicators.A study linking total microbial count(aerobic+Escherichia coli+coliform)and the quantitative colorimetric response of the indicators(△E)revealed a strong linear ***:The developed colorimetric pH indicators could be used to monitor the freshness of raw beef and as an alternative to the bestbefore date commonly used in pre-packagedmeat.

关键词： Beef modified atmospheric packaging freshness indicator food quality anthocyanin

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Bending the Rule: Naphthobisthiadiazole-Based Terpolymers with Both High Solubility and Crystallinity for Organic Photovoltaics

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ACS Applied Polymer materials 2024年第5期6卷 2586-2593页

作者： Chou, Li-Hui Chen, Fengkun Nakano, Kyohei Yamanaka, Kodai Mikie, Tsubasa Saito, Masahiko Liu, Cheng-Liang Tajima, Keisuke Osaka, Itaru Department of Applied Chemistry Graduate School of Engineering Hiroshima University Hiroshima Higashi-Hiroshima739-8527 Japan Department of Chemical and Materials Engineering National Central University Taoyuan32001 Taiwan Saitama Wako351-0198 Japan Applied Chemistry Program Graduate School of Advanced Science and Engineering Hiroshima University Hiroshima Higashi-Hiroshima739-8527 Japan Department of Materials Science and Engineering National Taiwan University Taipei10617 Taiwan

Achieving a good balance between the crystallinity and solubility is of great importance in the design of π-conjugated polymers. Here, we synthesized a series of terpolymers in which small fractions of a planar V-shaped fused ring, triphenyleno[1,2-c:7,8-c′]bis([1,2,5]thiadiazole) (TPTz), are incorporated into the linear-shaped backbone of a highly crystalline polymer based on naphtho[1,2-c:5,6-c′]bis([1,2,5]thiadiazole) (NTz), PNTz4T. Due to the "bending" structure induced by the TPTz unit, the terpolymers had greatly improved solubility by about 5-9 times compared to the linear-shaped PNTz4T. In particular, the terpolymers preserved the crystallinity of PNTz4T to a considerable extent with a higher fraction of face-on oriented domains in films. As a result, the highly solution-processable terpolymers exhibited high photovoltaic performances and slightly outperformed PNTz4T. Our results indicate that the incorporation of a V-shaped unit into a linearly shaped polymer is a good strategy to develop π-conjugated polymers with high solubility and crystallinity. © 2024 American chemical Society.

关键词： Solubility

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The Potential Game-Changer:A Concept-to-Proof Study on D:A Heterojunction-Free Organic Photovoltaics

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Chinese Journal of Chemistry 2024年第3期42卷 252-258页

作者： Lijian Zuo Sae Byeok Jo Xueliang Shi Francis Lin Alex Jen State Key Laboratory of Silicon and Advanced Semiconductor Materials MOE Key Laboratory of Macromolecular Synthesis and FunctionalizationDepartment of Polymer Science and EngineeringZhejiang UniversityHangzhouZhejiang310058 China Department of Materials Science and Engineering University of WashingtonSeattleWAUSA School of Chemical Engineering Sungkyunkwan University (SKKU)Suwon16419 Republic of Korea School of Chemistry and Molecular Engineering East China Normal UniversityShanghai200062 China Department of Materials Science and Engineering City University of Hong KongKowloonHong KongChina Department of Chemistry City University of Hong KongKowloonHong KongChina Hong Kong Institute for Clean Energy Hong KongChina

Since 1986,the donor-acceptor (D:A) heterojunction has been regarded a necessity for high-efficiency organic photovoltaics (OPVs),due to its unique advantage in compensating the intrinsic limitations of organic semiconductors,such as high exciton binding energy and poor ambipolar charge mobility. While this adversely causes tremendous non-radiative charge recombination and instability issues,which currently become the most critical limits for commercialization of OPVs. Here,we present a concept-to-proof study on the potential of D:A heterojunction free OPV by taking advantage of recent progress of non-fullerene acceptors. First,we demonstrate that the “free carriers” can be spontaneously generated upon illumination in an NFA,i.e.,the 6TIC-4F single layer. Second,the 6TIC-4F layer also exhibits good ambipolar charge transporting property. These exceptional characteristics distinguish it from the traditional organic semiconductors,and relieve it from the reliance of D:A heterojunction to independently work as active layer. As a result,the subsequent OPV by simply sandwiching the 6TIC-4F layer between the cathode and anode yields a considerably high power conversion efficiency ~1%. Moreover,we find the D:A heterojunction free device exhibits two order of magnitude higher electroluminescence quantum efficiency and significantly reduced VOC loss by 0.16 eV compared to those of the D:A BHJ structure,validating its promise for higher efficiency in the future. Therefore,our work demonstrates the possibility of using D:A heterojunction-free device structure for high performance,that can potentially become the next game changer of OPV.

关键词： Organic solar cells Spontaneous charge generation Ambipolar charge transport Charge recombination Perovskite-like organic semiconductor Schottky-junction structure Single component

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Covalent organic frameworks with imine proton acceptors for efficient photocatalytic H_(2) production

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Chinese chemical Letters 2023年第10期34卷 265-269页

作者： Xiaolin Liu Xiya Yang Xu Ding Hailong Wang Wei Cao Yucheng Jin Baoqiu Yu Jianzhuang Jiang Beijing Advanced Innovation Center for Materials Genome Engineering Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline MaterialsDepartment of Chemistry and Chemical EngineeringSchool of Chemistry and Biological EngineeringUniversity of Science and Technology BeijingBeijing 100083China State Key Laboratory of NBC Protection for Civilian Beijing 102205China

Covalent organic frameworks (COFs) are promising crystalline materials for the light-driven hydrogen evolution reaction (HER) due to their tunable chemical structures and energy band ***,deeply understanding corresponding mechanism is still challenging due to the multiple components and complicated electron transfer and reduction paths involved in photocatalytic ***,the photocatalytic HER investigation has been reported based on three COFs catalysts,1–3,which are prepared by benzo[1,2-b:3,4-b’:5,6-b’]trithiophene-2,5,8-trialdehyde to react with C3symmetric triamines including tris(4-aminophenyl)amine,1,3,5-tris(4-aminophenyl)benzene,and (1,3,5-tris-(4-aminophenyl)triazine,*** the isostructural hexagonal honeycomb-type COF of 2 and 3 reported previously,the crystal structure of 1 has been carefully correlated through the powder X-ray diffraction study with the help of theoretical simulations.1 shows highly porous framework with Brunauer-Emmett-Teller surface area of1249 m^(2)/***,the introduction of ascorbic acid into the photocatalytic system of COFs achieves the hydrogen evolution rate of 3.75,12.16 and 20.2 mmol g^(–1)h^(–1) for 1–3,*** important role of ascorbic acid in photocatalysis of HER is disclosed to protonate the imine linkages of these COFs,leading to the obvious absorbance red-shift and the improved charge separation efficiency together with reduced resistance in contrast to pristine materials according to the spectroscopic and electronic *** innovations of chemical and physical properties for these COFs are responsible for their excellent photocatalytic *** results elucidate that tiny modifications of COFs structures is able to greatly tune their band structures as well as catalytic properties,therefore providing an available approach for optimizing COFs functionalities.

关键词： Covalent organic framework Photocatalysis Hydrogen evolution reaction Imine linkage Protonation

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Electrosynthesis of hydroxylamine from nitrate reduction in water

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science China Chemistry 2023年第6期66卷 1758-1762页

作者： Xianen Lan Chuanqi Cheng Chengying Guo Minghao Guo Tieliang Li Yongmeng Wu Yifu Yu Bin Zhang Institute of Molecular Plus Department of ChemistrySchool of ScienceTianjin UniversityTianjin 300072China Institute of New Energy Materials School of Materials Science and EngineeringTianjin UniversityTianjin 300072China Haihe Laboratory of Sustainable Chemical Transformations Tianjin 300192China

Hydroxylamine(NH_(2)OH),a vital but unstable industrial feedstock,is presently prepared under harsh conditions that cause environmental and energy ***,we report an electrochemical method to prepare oximes,which serve as precursors for NH_(2)OH after facile *** carbon-supported amorphous Mn electrocatalyst delivers a current density of~100 mA cm^(-2) with a Faradaic efficiency of 40.92%and a yield rate of 0.251 mmol cm^(-2)h^(-1) for formaldoxime(CH_(2)NOH)generation by using nitrate and formaldehyde as *** can be easily released to produce NH_(2)OH via ***,this method exhibits an economic advantage over conventional manufacturing based on techno-economic analysis.A series of control experiments,in situ characterizations,and theoretical simulations unveil the reaction mechanism via the spontaneous reaction between an aldehyde and*NH_(2)OH intermediate derived from nitrate *** high activity of Mn originates from its inhibitory effects on the further reduction of key*NH_(2)OH *** strategy opens a sustainable and green way for NH_(2)OH synthesis under mild conditions using renewable energy.

关键词： electrosynthesis hydroxylamine nitrate reduction amorphous Mn reaction pathway

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In situ sulfur-doped mesoporous tungsten oxides for gas sensing toward benzene series

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Chinese chemical Letters 2024年第7期35卷 502-507页

作者： Yu Deng Yan Liu Yonghui Deng Jinsheng Cheng Yidong Zou Wei Luo State Key Laboratory for Modification of Chemical Fibers and Polymer Materials College of Materials Science and EngineeringDonghua UniversityShanghai 201620China Department of Chemistry State Key Laboratory of Molecular Engineering of PolymersShanghai Key Laboratory of Molecular Catalysis and Innovative MaterialsiChEMFudan UniversityShanghai 200433China Department of Polymeric Materials School of Materials Science and EngineeringTongji UniversityShanghai 201804China Henry-Fork School of Food Sciences Shaoguan UniversityShaoguan 512005China State Key Lab of Transducer Technology Shanghai Institute of Microsystem and Information TechnologyChinese Academy of SciencesShanghai 200050China

Benzene series as highly toxic gases have inevitably entered human life and produce great threat to human health and ecological environment,and thus it is distinctly meaningful to monitor benzene series with quickly,real-time and efficient ***,novel sulfur-doped mesoporous WO_(3)materials were synthesized via classical in-situ solvent evaporation induced co-assembly strategy combined with doping engineering,which possessed highly crystallized frameworks,high specific surface area(40.9–63.8 m^(2)/g)and uniform pore size(~18 nm).Benefitting from abundant oxygen vacancy and defects via S-doping,the tailored mesoporous S/m WO_(3)exhibited excellent benzene sensing performance,including high sensitivity(50 ppm vs.48),low detection limit(ca.500 ppb),outstanding selectivity and favorable *** addition,the reduction of band gap resulted from S-doping promotes the carrier migration in the sensing materials and the reaction at the gas–solid sensing *** provides brand-new approach to design sensitive materials with multiple reaction sites.

关键词： Mesoporous materials Benzene series Tungsten oxides Sulfur doping Gas sensor

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Microstructural evolution in lithium plating process and its effect on the calendar storage life

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Nano Research 2024年第10期17卷 8834-8841页

作者： Ki Hwan Koh Dong Ju Lee Anthony Mu Kangwoon Kim Taehee Kim Zheng Chen Department of Chemical and Nano Engineering University of California San DiegoLa JollaCA 92093USA Program of Materials Science and Engineering University of California San DiegoLa JollaCA 92093USA Sustainable Power and Energy Center University of California San DiegoLa JollaCA 92093USA

The growing demand for electric vehicles highlights the need for energy storage solutions with higher densities,spotlighting Li metal anodes as potential successors to traditional Li-ion batteries(LIBs).Achieving longer calendar aging life for Li metal anodes is crucial for their practical use,given their propensity for corrosion due to a low redox potential,which leads to compromised cycling stability and significant capacity loss during *** research investigated that this susceptibility is mainly dependent on the surface area of Li metal anode and the properties of the solid electrolyte interphase(SEI),particularly its stability and growth *** research adds to this understanding by demonstrating that the amount of Li plating is a key factor in its corrosion during open-circuit storage,as assessed across various *** discovered that increasing the Li plating amount effectively reduces Coulombic efficiency(C.E.)loss during aging,due to a lower surface area-to-Li *** implies that the choice of electrolyte for optimal storage life should consider the amount of Li plating,with higher capacities promoting better storage characteristics.

关键词： lithium metal batteries anode-free batteries calendar life of batteries lithium anode corrosion

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