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arXiv 2023年

作者： McDermott, Matthew J. McBride, Brennan C. Regier, Corlyn Tran, Gia Thinh Chen, Yu Corrao, Adam A. Gallant, Max C. Kamm, Gabrielle E. Bartel, Christopher J. Chapman, Karena W. Khalifah, Peter G. Ceder, Gerbrand Neilson, James R. Persson, Kristin A. Materials Sciences Division Lawrence Berkeley National Laboratory BerkeleyCA United States Department of Materials Science and Engineering University of California BerkeleyCA United States Department of Chemistry Colorado State University Fort CollinsCO United States Department of Chemistry Stony Brook University Stony BrookNY United States Department of Chemical Engineering and Materials Science University of Minnesota MinneapolisMN United States Chemistry Division Brookhaven National Laboratory UptonNY United States Molecular Foundry Lawrence Berkeley National Laboratory BerkeleyCA United States

Synthesis is a major challenge in the discovery of new inorganic materials. Currently, there is limited theoretical guidance for identifying optimal solid-state synthesis procedures. We introduce two selectivity metrics, primary and secondary competition, to assess the favorability of target/impurity phase formation in solid-state reactions. We used these metrics to analyze 3,520 solid-state reactions in the literature, ranking existing approaches to popular target materials. Additionally, we implemented these metrics in a data-driven synthesis planning workflow and demonstrated its application in the synthesis of barium titanate (BaTiO3). Using an 18-element chemical reaction network with first-principles thermodynamic data from the materials Project, we identified 82,985 possible BaTiO3 synthesis reactions and selected nine for experimental testing. Characterization of reaction pathways via synchrotron powder X-ray diffraction reveals that our selectivity metrics correlate with observed target/impurity formation. We discovered two efficient reactions using unconventional precursors (BaS/BaCl2 and Na2TiO3) that produce BaTiO3 faster and with fewer impurities than conventional methods, highlighting the importance of considering complex chemistries with additional elements during precursor selection. Our framework provides a foundation for predictive inorganic synthesis, facilitating the optimization of existing recipes and the discovery of new materials, including those not easily attainable with conventional precursors. © 2023, CC BY.

关键词： Solid state reactions

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Amplification of enzymatic and microbial fuel cells using organic electrochemical transistors

Device

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Device 2025年第6期3卷

作者： Saxena, Ravindra Zhang, Xu Cai, Rong Suggs, Olivia Bruggeman, Chase Hickey, David P. Ajo-Franklin, Caroline M. Verduzco, Rafael Applied Physics Graduate Program Smalley-Curl Institute Rice University Houston 77005 TX United States Department of Biosciences Rice University Houston 77005 TX United States Department of Chemical Engineering and Materials Science Michigan State University East Lansing 48824 MI United States Department of Bioengineering Rice University Houston 77005 TX United States Department of Chemical and Biomolecular Engineering Rice University Houston 77005 TX United States Rice Advanced Materials Institute Rice University Houston 77005 TX United States

Organic electrochemical transistors (OECTs) are thin-film devices operated in aqueous and biological environments for sensing chemicals and biomolecules. However, most sensor configurations involve introducing the target biomolecule directly in the OECT device. This has drawbacks because it may not be possible to have an electrolyte compatible with the target biomolecule or an environment optimal for the OECT. Here, we demonstrate a general and modular approach to building electrochemical sensors by coupling OECTs electronically with either an enzymatic fuel cell (EFC) or microbial fuel cell (MFC). We demonstrate that this modular approach can amplify currents by three orders of magnitude and enhance the signal-to-noise ratio. We also show that the power generated by the fuel cell can help tune the sensor's response for different applications. This work demonstrates a simple and versatile approach for amplifying currents from MFCs and EFCs useful for the development of bioelectronic sensors. © 2025 The Authors

关键词： amplification biosensors DTI-3: Develop electro-active bacteria enzymatic fuel cells microbial fuel cells organic electrochemical transistors power

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Peroxidase-Like Reactivity at Iron-Chelation Sites in a Mesoporous Synthetic Melanin

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CCS Chemistry 2021年第3期3卷 1483-1490页

作者： Yijun Xie Kelsey A.Krug Kristine S.Cay Mark Kalaj Naneki C.McCallum Zofia E.Siwicka Zhao Wang Nathan C.Gianneschi Michael D.Burkart Jeffrey D.Rinehart Materials Science and Engineering Program University of CaliforniaSan DiegoLa JollaCA 92093 Department of Chemistry and Biochemistry University of CaliforniaSan DiegoLa JollaCA 92093 Department of Chemistry Northwestern UniversityEvanstonIL 60208 International Institute of Nanotechnology Simpson-Querrey InstituteChemistry of Life Processes InstituteNorthwestern UniversityEvanstonIL 60208 Pritzker School of Molecular Engineering University of ChicagoChicagoIL 60637 Lurie Cancer Center Northwestern UniversityEvanstonIL 60208 Department of Materials Sciences and Engineering Northwestern UniversityEvanstonIL 60208 Department of Biomedical Engineering Northwestern UniversityEvanstonIL 60208

High catalytic activity and substrate specificity make enzymes a rich source of inspiration for catalyst ***-opting the advantages of natural materials while tuning them to a modified form and purpose,however,is not a straightforward synthetic *** of L-3,4-dihydroxyphenylalanine(L-DOPA)results in amorphous polymer nanoparticles that are similar in many ways to natural ***,the authors introduce mesoporosity and iron ion chelation to synthesize a variant of the L-DOPA polymer with high peroxidase-like *** results indicate catalytic reaction with peroxide under mildly acidic conditions(pH 5.4 and 6)with a greater maximum reaction velocity(Vmax)than horseradish peroxidase(HRP)at optimal pH 3.5–*** between Fe(Ⅲ)and Fe(Ⅱ)loading indicates that either can be used as a starting point to trigger reactivity,though Fe(Ⅱ)loading leads to materials with twice the Vmax of the Fe(Ⅲ)-loaded *** lack of catalyst degradation despite the redox changes and presence of radical species is consistent with the robust nature and redox versatility of polydopamine-based materials and demonstrates strong potential as a versatile redox-catalysis platform.

关键词： L-DOPA mesoporosity peroxidase-like reactivity iron ion chelation catalysis

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Synthesis of Functional Hyperbranched Poly(methyltriazolylcarboxylate)s by Catalyst-free Click Polymerization of Butynoates and Azides

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Chinese Journal of Polymer science 2020年第11期38卷 1171-1177,I0005页

作者： Mu-Ning Lang Wei-Wen Chi Ting Han Qing-Zhen Zhao Hong-Kun Li Ben Zhong Tang Yong-Fang Li State and Local Joint Engineering Laboratory for Novel Functional Polymeric Materials Laboratory of Advanced Optoelectronic MaterialsCollege of ChemistryChemical Engineering and Materials ScienceSoochow UniversitySuzhou 215123China State Key Laboratory of Luminescent Materials and Devices Key Laboratory of Luminescence from Molecular Aggregates of Guangdong ProvinceCenter for Aggregation-Induced EmissionSouth China University of TechnologyGuangzhou 510640China Department of Chemistry Hong Kong Branch of Chinese National Engineering Research Center for Tissue Restoration and ReconstructionThe Hong Kong University of Science&TechnologyClear Water BayKowloonHong KongChina

Azide-alkyne click polymerization has become a powerful tool for polymer ***,the click polymerization between internal alkynes and azides is rarely utilized to prepare functional *** this work,the polymerization reactions of activated internal alkyne monomers of tris(2-butynoate)s(1)with tetraphenylethene-containing diazides(2)were performed in dimethylformamide(DMF)under simple heating,affording four hyperbranched poly(methyltriazolylcarboxylate)s(hb-PMTCs)with high molecular weights(A4W up to 2.4 x 104)and regioregularities(up to 83.9%)in good *** hb-PMTCs are soluble in common organic solvents,and thermally stable with 5%weight loss temperatures up to 400℃.They are non-emissive in dilute solution,but become highly emissive in aggregated state,exhibiting aggregationinduced emission *** polymers can generate fluorescent photopatterns with high resolution,and can work as fluorescent sensors to detect nitroaromatic explosive with high sensitivity.

关键词： Click polymerization Hyperbranched polymer Aggregation-induced emission Explosive detection Photopattern

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Progressive Evolutions of Non-Fused Ring Electron Acceptors Toward Efficient Organic Solar Cells with Improved Photocurrent and Reduced Energy Loss

SSRN

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SSRN 2023年

作者： Shen, Qing He, Chengliang Wu, Baohua Lin, Yi Chen, Shuaishuai Gao, Jian Li, Shuixing Ma, Zaifei Ma, Wei Shi, Minmin Li, Yongfang Chen, Hongzheng State Key Laboratory of Silicon Materials International Research Center for X Polymers Department of Polymer Science and Engineering Zhejiang University Hangzhou310027 China State Key Laboratory for Mechanical Behavior of Materials Xi’an Jiaotong University Xi'An710049 China State Key Laboratory for Modification of Chemical Fibers and Polymer Materials Center for Advanced Low-Dimension Materials College of Materials Science and Engineering Donghua University Shanghai201620 China Beijing National Laboratory for Molecular Sciences CAS Key Laboratory of Organic Solids Institute of Chemistry Chinese Academy of Sciences Beijing100190 China

Resolving competitive counterbalance between high external quantum efficiency (EQE) response and low energy loss is critical for achieving efficient organic solar cells (OSCs), including those based on low-cost non-fused-ring electron acceptor (NFREA). In this work, we performed a comparable study by utilizing four NFREAs with progressive evolutions in molecular structures, energetic levels, spectral coverages, crystallinity, etc, to pair with polymer donor J52. By regulating the terminal and side chains of NFREAs, the enhanced intramolecular charge transfer (ICT) effect allows O-PC-EH possessing the broader spectral coverage for higher photocurrent, the reduced energetic offset enables O-PC-EH-based device owning higher luminescence property for lower energy loss, the strengthened crystallinity endows O-PC-EH-based blend better charge transport property for less charge recombination. With those comprehensive managements from molecule to blend properties, the J52:O-PC-EH-based OSCs achieved the best efficiency of 14.4% (certified: 14.1%) with benefits in all the three device parameters. This work reveals the importance of fine-tuning molecular structures of NFREAs according to paired polymer donor for maximizing the device performances. © 2023, The Authors. All rights reserved.

关键词： Organic solar cells

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Explaining reaction coordinates of alanine dipeptide isomerization obtained from deep neural networks using Explainable Artificial Intelligence (XAI)

arXiv

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arXiv 2022年

作者： Kikutsuji, Takuma Mori, Yusuke Okazaki, Kei-Ichi Mori, Toshifumi Kim, Kang Matubayasi, Nobuyuki Division of Chemical Engineering Department of Materials Engineering Science Graduate School of Engineering Science Osaka University Osaka Toyonaka560-8531 Japan Research Center for Computational Science Institute for Molecular Science Aichi Okazaki444-8585 Japan The Graduate University for Advanced Studies Aichi Okazaki444-8585 Japan Institute for Materials Chemistry and Engineering Kyushu University Fukuoka Kasuga816-8580 Japan Interdisciplinary Graduate School of Engineering Sciences Kyushu University Fukuoka Kasuga816-8580 Japan

A method for obtaining appropriate reaction coordinates is required to identify transition states distinguishing product and reactant in complex molecular systems. Recently, abundant research has been devoted to obtaining reaction coordinates using artificial neural networks from deep learning literature, where many collective variables are typically utilized in the input layer. However, it is difficult to explain the details of which collective variables contribute to the predicted reaction coordinates owing to the complexity of the nonlinear functions in deep neural networks. To overcome this limitation, we used Explainable Artificial Intelligence (XAI) methods of the Local Interpretable Model-agnostic Explanation (LIME) and the game theory-based framework known as Shapley Additive exPlanations (SHAP). We demonstrated that XAI enables us to obtain the degree of contribution of each collective variable to reaction coordinates that is determined by nonlinear regressions with deep learning for the committor of the alanine dipeptide isomerization in vacuum. In particular, both LIME and SHAP provide important features to the predicted reaction coordinates, which are characterized by appropriate dihedral angles consistent with those previously reported from the committor test analysis. The present study offers an AI-aided framework to explain the appropriate reaction coordinates, which acquires considerable significance when the number of degrees of freedom increases. Copyright © 2022, The Authors. All rights reserved.

关键词： Deep neural networks

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Characterization of Pp-Waste and Pe-Waste Pyrolysis Oils by Ultra-High-Resolution Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

SSRN

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SSRN 2024年

作者： Ureel, Yannick Chacón-Patiño, Martha L. Kusenberg, Marvin Rodgers, Ryan P. Sabbe, Maarten K. Van Geem, Kevin M. Laboratory for Chemical Technology Department of Materials Textiles and Chemical Engineering Ghent University Gent Belgium Ion Cyclotron Resonance Program National High Magnetic Field Laboratory Florida State University TallahasseeFL32310 United States International Joint Laboratory for Complex Matrices Molecular Characterization iC2MC TRTG Harfleur France Department of Chemistry and Biochemistry Florida State University TallahasseeFL32308 United States

Increasing recycling rates of plastic waste is necessary to achieve a sustainable and climate-neutral chemical industry. For polyolefin waste, corresponding to 60% of plastic waste, chemical recycling via thermal pyrolysis is the most promising process. However, the hydrocarbon composition of these pyrolysis oils differs from conventional fossil-based feedstocks as they are heavier and more unsaturated. To unravel this complexity, comprehensive two-dimensional gas chromatography (GC × GC) is a powerful method. Nevertheless, even when using reversed-phase GC × GC-FID, there are still limitations in discerning the heavy unsaturated and aromatic compounds. An up-and-coming technique to fully characterize those analytically challenging heavy fractions is ultra-high-resolution Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR MS) coupled to soft ionization techniques, such as atmospheric pressure photoionization. In this work, FT-ICR MS proves to complement GC × GC-FID analyses effectively as it identifies heavy hydrocarbons, up to C85, and discerns a wide range of complex polycyclic aromatic hydrocarbons with up to seven aromatic rings. The polypropylene (PP) pyrolysis oil displayed clear signs of depolymerization reactions occurring during pyrolysis, both for the formation of olefins and diolefins. These observations highlight the added benefit of combining GC × GC-FID and FT-ICR MS to completely characterize plastic pyrolysis oils. © 2024, The Authors. All rights reserved.

关键词： Mass spectrometry

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Improving Photocatalytic Hydrogen Generation Via Highly Efficient Charge Separation in a G-C3n4/Bi2o2se Heterostructure

SSRN

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SSRN 2023年

作者： Lin, Ci Zhao, Xiaolong Xiao, Yejun Sattar, Shahid Tang, Lei Nairan, Adeela Guo, Yu Xia, Mingyu Zhang, Yingguang Canali, Carlo Maria Khan, Usman Leung, Dennis Y.C. Department of Mechanical Engineering University of Hong Kong Pokfulam Road Hong Kong State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian116023 China Department of Physics and Electrical Engineering Linnaeus University KalmarSE-39231 Sweden Tsinghua Shenzhen International Graduate School Tsinghua University Shenzhen518055 China Institute of Functional Porous Materials School of Materials Science and Engineering Zhejiang Sci-Tech University Hangzhou310018 China

Enabling highly efficient photocatalytic hydrogen production from solar-driven water splitting is of immense potential and environmental significance. However, the crucial issue of low utilization efficiency of photogenerated charges in most photocatalysts, such as polymeric graphitic carbon nitride, g-C3N4 (CN), hampers the overall photocatalytic activity and hinders practical applications. To surmount this parasitic phenomenon, we develop a heterojunction-based strategy that improves the charge separation efficiency in CN. The heterostructure is constructed between thermally exfoliated CN and liquid phase exfoliated Bi2O2Se (BOS) via a solution-phase, electrostatically driven self-assembly process. The robustly bound heterointerface and the properly aligned band positions, endow the composite with an enhanced charge separation efficiency. This confers the Pt-deposited heterostructure photocatalyst with a hydrogen production rate of 6481 µmol h-1 g-1, and an apparent quantum efficiency of 11.65% at 420 nm, which are up to 75% higher than Pt-deposited ECN. We validate the efficient charge separation effect and the prolonged lifetime of photogenerated carriers in the heterostructure using a series of comprehensive characterizations across multiple timescales, thus, elucidating the origin of the observed photocatalytic activity. This facile approach offers valuable insights into achieving more efficient utilization of photogenerated charges for photocatalysis by heterostructure engineering with materials of distinct electronic configurations. © 2023, The Authors. All rights reserved.

关键词： Heterojunctions

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Aminolysis of Five-Membered Cyclic Carbonate Catalyzed by Guanidines: Solvent Effects on the Formation of Guanidine Dimers

SSRN

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SSRN 2023年

作者： Dong, Wenyong Sun, Yingxin Yoshida, Yoshiaki Endo, Takeshi Department of Mechanical Engineering Zhejiang University City College Hangzhou310015 China School of Chemical and Environmental Engineering Shanghai Institute of Technology Shanghai201418 China Department of Materials Science Faculty of Engineering Kyushu Institute of Technology Sensui-cho 1-1 Tobata-ku Kitakyushu Fukuoka804-8550 Japan Collaborative Research Centre for Green Materials on Environmental Technology Kyushu Institute of Technology 2-4 Hibikino Wakamatsu-ku Fukuoka Kitakyushu808-0196 Japan Molecular Engineering Institute Shiga University of Medical Science Seta Shiga Otsu520-2192 Japan

The aminolysis reactions of five-membered cyclic carbonate (5CC) catalyzed by mono- or bi-cyclic guanidines in various media were investigated systematically. Cyclic guanidines were prone to form dimers, in which the polarity of the reaction media and the cyclic ring structures of guanidine derivatives determined the binding strength of dimers. Extensive DFT calculations further give an insight into the optimized structures and binding energies of the dimers as a function of the polarity of the media © 2023, The Authors. All rights reserved.

关键词： Carbon dioxide

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Superionic surface Li-ion transport in carbonaceous materials

arXiv

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arXiv 2024年

作者： Zhou, Jianbin Wang, Shen Wu, Chaoshan Qi, Ji Wan, Hongli Lai, Shen Feng, Shijie Ko, Tsz Wai Liang, Zhaohui Zhou, Ke Harpak, Nimrod Solan, Nick Liu, Mengchen Hui, Zeyu Ai, Paulina J. Griffith, Kent Wang, Chunsheng Ong, Shyue Ping Yao, Yan Liu, Ping Department of Nanoengineering University of California San Diego La Jolla CA United States Materials Science and Engineering Program Texas Center for Superconductivity The University of Houston University of Houston HoustonTX United States Department of Chemical and Biomolecular Engineering University of Maryland College ParkMD United States Department of Chemistry and Biochemistry University of California San Diego La Jolla CA92093 United States The Bishop's School La Jolla CA92037 United States

Unlike Li-ion transport in the bulk of carbonaceous materials, little is known about Li-ion diffusion on their surface. In this study, we have discovered an ultra-fast Li-ion transport phenomenon on the surface of carbonaceous materials, particularly when they have limited Li insertion capacity along with a high surface area. This is exemplified by a carbon black, Ketjen Black (KB). An ionic conductivity of 18.1 mS cm-1 at room temperature is observed, far exceeding most solid-state ion conductors. Theoretical calculations reveal a low diffusion barrier for the surface Li species. The species is also identified as Li*, which features a partial positive charge. As a result, lithiated KB functions effectively as an interlayer between Li and solid-state electrolytes (SSE) to mitigate dendrite growth and cell shorting. This function is found to be electrolyte agnostic, effective for both sulfide and halide SSEs. Further, lithiated KB can act as a high-performance mixed ion/electron conductor that is thermodynamically stable at potentials near Li metal. A graphite anode mixed with KB instead of a solid electrolyte demonstrates full utilization with a capacity retention of ~85% over 300 cycles. The discovery of this surface-mediated ultra-fast Li-ion transport mechanism provides new directions for the design of solid-state ion conductors and solid-state batteries. Copyright © 2024, The Authors. All rights reserved.

关键词： Solid electrolytes

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