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Toward multicomponent mesoporous single-crystalline metal oxides

National science Review 2024年第5期11卷 92-93页

作者： Minkyeong Ban Jinwoo Lee Department of Chemical and Biomolecular Engineering Korea Advanced Institute of Science and Technology (KAIST)

Mesoporous metal oxide materials have attracted significant interest due to their porous frameworks and large surface areas, finding applications in sensors, catalysis and energy storage [1]. The performance of these ... 详细信息

关键词： single metal crystalline mesoporous multicomponent oxides toward

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Hyperreflective photonic crystals created by shearing colloidal dispersions at ultrahigh volume fraction

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Microsystems & Nanoengineering 2024年第1期10卷 161-173页

作者： Minji Kim Jong Bin Kim Shin-Hyun Kim Department of Chemical and Biomolecular Engineering Korea Advanced Institute of Science and Technology(KAIST)Daejeon 34141Republic of Korea

Colloidal crystallization serves as one of the most economic and scalable production methods for photonic ***,insufficient optical performance,nonuniformity and low reproducibility remain challenges for advanced high-value *** this study,we optimally formulate a photocurable dispersion of silica particles and apply shear flow to unify the orientation of the colloidal crystals,ensuring high optical performance and *** silica particles experience strong repulsion at ultrahigh volume fractions of 50%but demonstrate low mobility,leading to polycrystalline *** shear flow to the dispersions allows the silica particles to rearrange into larger crystalline domains with a unidirectional orientation along the *** shear-induced structural change produces absolute reflectivity at the stopband as high as 90%and a high transparency of 90%at off-resonant wavelengths with minimal diffusive ***,the strong interparticle repulsion ensures a uniform volume fraction of particles throughout the dispersion,reducing deviations in the optical *** intricately micropattern the photocurable dispersions using ***,the photonic films and patterns can be stacked to form multiple layers,displaying mixed structural colors and multiple reflectance peaks without sacrificing *** superior photonic materials hold promise for various optical applications,including optical components and anticounterfeiting patches.

关键词： properties. dispersion reflectivity

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Machine learning for membrane design and discovery

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Green Energy & Environment 2024年第1期9卷 54-70页

作者： Haoyu Yin Muzi Xu Zhiyao Luo Xiaotian Bi Jiali Li Sui Zhang Xiaonan Wang Department of Chemical Engineering Tsinghua University100084BeijingChina School of Materials Science&Engineering Tsinghua University100084BeijingChina Department of Chemical and Biomolecular Engineering National University of SingaporeSingapore117576Singapore

Membrane technologies are becoming increasingly versatile and helpful today for sustainable *** Learning(ML),an essential branch of artiﬁcial intelligence(AI),has substantially impacted the research and development norm of new materials for energy and *** review provides an overview and perspectives on ML methodologies and their applications in membrane design and dis-covery.A brief overview of membrane technologies isﬁrst provided with the current bottlenecks and potential *** an appli-cations-based perspective of AI-aided membrane design and discovery,we further show how ML strategies are applied to the membrane discovery cycle(including membrane material design,membrane application,membrane process design,and knowledge extraction),in various membrane systems,ranging from gas,liquid,and fuel cell separation ***,the best practices of integrating ML methods and speciﬁc application targets in membrane design and discovery are presented with an ideal paradigm *** challenges to be addressed and prospects of AI applications in membrane discovery are also highlighted in the end.

关键词： Machine learning Membranes AI for Membrane Data-driven Design

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Developing deep learning-based large-scale organic reaction classification model via sigma-profiles

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Green chemical engineering 2025年第2期6卷 181-192页

作者： Wenlong Wang Chenyang Xu Jian Du Lei Zhang State Key Laboratory of Fine Chemical Frontiers Science Center for Smart Materials Oriented Chemical EngineeringInstitute of Chemical Process Systems EngineeringSchool of Chemical EngineeringDalian University of TechnologyDalian116024China Department of Chemical and Biomolecular Engineering National University of SingaporeSingapore117585Singapore

Advanced technologies like deep learning have accelerated the discovery of novel chemical reactions,especially in the field of organic *** hundreds of thousands of reactions available for reference,one way to effectively leverage them is by classifying chemical reactions into different clusters based on their specific characteristics,which makes target-guided navigation in the vast chemical space *** previous attempts that apply deep learning to reaction classification tasks have made substantial progress,developing a model with good interpretability as well as high accuracy for large-scale reaction classification tasks remains an open *** this work,a deep learning-based model for a large-scale reaction classification task is first constructed by utilizing pre-trained BERT and ***,the model is trained under the open-source dataset USPTO_TPL which contains recorded reactions of up to 1000 different *** multi-classification accuracy of the model on the testing dataset is 99.382%,showing its great potential for practical ***,a reaction similarity map is presented to correlate the reactions in the USPTO_TPL dataset based on their sigmaprofile-based statistical ***,representative reactions from the testing dataset are provided to illustrate the model's effectiveness on the reaction classification task.

关键词： Reaction classification Reaction fingerprint Sigma-profiles Deep learning

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Simultaneous modulation interface adsorption and H-bonds network realizing highly reversible zinc metal anodes

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Journal of Energy Chemistry 2025年第4期103卷 37-47页

作者： Siying Zhao Xiaotong Liu Yulan Wang Haoqing Tang Tian Tian Yizhi Yue Qiang Weng Tao Liu School of Materials Science and Engineering Hebei University of EngineeringHandan 056038HebeiChina School of Materials Science and Engineering Shaanxi Normal UniversityXi’an 710119ShaanxiChina Department of Chemical and Biomolecular Engineering National University of SingaporeEngineering Drive 4117585 SingaporeSingapore

Furious dendritic growth and destructive parasitic reactions(hydrogen evolution reaction,corrosion,and passivation)severely degraded the development of aqueous Zn-ion batteries(AZIBs)in the field of grid and stationary energy ***,trace amount of tetracycline hydrochloride(TC-HCl)additive(only 0.5 mM)is employed as a mediator to steer a stable Zn anode-electrolyte *** by theoretical calculations and experiment analysis,TC molecule with zincophilic groups can remodel the solvation sheath and disrupt H-bonds network due to its high electronegative O atoms,which effectively expedites the desolvation process and reduces the electrochemical activity of solvent ***,the TC molecules are preferentially adsorbed on the Zn electrode than active water molecules,which are beneficial for steering uniform nucleation and restricting the erosion of *** from these synergistic effects,the Zn//Zn symmetric cell containing TC-HCl additive exhibits an ultra-long cycle life of exceeding 2200 h at 1.0 mA cm^(-2)and 1.0 mAh cm^(-2).Accordingly,the practical Zn//α-MnO_(2)full cell using the modified electrolyte also demonstrates the enhanced *** study provides valuable insights into the widespread use of trace electrolyte additives and facilitates the industrialization of AZIBs with long lifespans.

关键词： Aqueous Zn-ion batteries Tetracycline hydrochloride Zn anode Solvation structure Electrolyte additive

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Rechargeable Multivalent-Ion Batteries

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Energy Material Advances 2024年第1期5卷 283-284页

作者： Juchen Guo Jennifer LSchaefer Yuyan Shao Department of Chemical and Environmental Engineering Materials Science and Engineering ProgramUniversity of CaliforniaRiversideRiversideCA 92521USA Department of Chemical and Biomolecular Engineering University of Notre DameNotre DameIN 46556USA Pacific Northwest National Laboratory RichlandWA 99352USA

Rechargeable batteries based on multivalent metal anodes including earth-abundant magnesium(Mg),calcium(Ca),zinc(Zn),and aluminum(Al)are potential new“beyond lithium(Li)”electrochemical energy storage technologies for large-scale energy storage *** multivalent elements are more earth abundant,and therefore promising candidates for reducing global dependence on Li for our growing energy storage *** the seminal work by Aurbach and coworkers[1]demonstrating the first prototype rechargeable Mg batteries,tremendous efforts have been made to the research and development of rechargeable multivalent-ion batteries.

关键词： energy storage calcium batteries rechargeable batteries multivalent elements multivalent metal anodes energy storage technologies magnesium batteries

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FeCo alloy/N,S co-doped carbon aerogel derived from directionalcasting cellulose nanofibers for rechargeable liquid flow and flexible Zn–air batteries

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Nano Research 2023年第5期16卷 6870-6880页

作者： Yiwen Zhang Xifeng Zhang Yuting Li Juan Wang Sibudjing Kawi Qin Zhong School of Chemistry and Chemical Engineering Nanjing University of Science and TechnologyNanjing 210094China Department of Chemical and Biomolecular Engineering National University of SingaporeSingapore 117582Singapore

Bifunctional oxygen reduction reaction(ORR)and oxygen evolution reaction(OER)electrocatalysts with the advantages of excellent activity and stability are the vital components of air cathodes for rechargeable Zn–air batteries(ZABs).Herein,the carbon aerogel with honeycomb-like structure,N and S double doping and loaded with FeCo alloy nanoparticles(NSCA/FeCo)was prepared successfully as cathodes for rechargeable liquid flow and two-dimensional flexible ZABs by clever directional *** interaction between the bimetallic alloy and the double-doped carbon with specifical structure,large surface,great conductivity endows NSCA/FeCo with effective ORR/OER active sites and small charge/mass transport barrier,thus achieving outstanding bifunctional catalytic *** NSCA/FeCo displays a half-wave potential of+0.85 V(*** hydrogen electrode(RHE))for ORR and an overpotential of 335 mV at a current density of 10 mA·cm^(−2)for OER,which is even comparable to the performance of noble-metal catalysts in relevant fields(Pt/C for ORR and RuO_(2)for OER).Consequently,the rechargeable liquid flow ZABs assembled with NSCA/FeCo showed excellent performance(maximum power density:132.0 mW·cm^(−2),specific capacity:804.5 Wh·kg^(−1)at 10 mA·cm^(−2),charge and discharge cycle stability of more than 250 cycles).Furthermore,the flexible NSCA/FeCo-based ZABs have a maximum power density of 43.0 mW·cm^(−2),outstanding charging–discharge stability of more than 450 cycles,exhibit good flexibility under different bending ***,this work has provided an efficient bifunctional electrocatalyst for OER/ORR and a promising strategy of air cathodes for rechargeable and wearable ZABs.

关键词： carbon aerogel bifunctional electrocatalyst FeCo alloy directional freeze-casting rechargeable zinc–air batteries flexible batteries

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Crystallographically vacancy‐induced MOF nanosheet as rational single‐atom support for accelerating CO_(2) electroreduction to CO

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Carbon Energy 2024年第8期6卷 49-62页

作者： Jin Hyuk Cho Joonhee Ma Chaehyeon Lee Jin Wook Lim Youngho Kim Ho Yeon Jang Jaehyun Kim Myung‐gi Seo Youngheon Choi Youn Jeong Jang Sang Hyun Ahn Ho Won Jang Seoin Back Jong‐Lam Lee Soo Young Kim Department of Materials Science and Engineering Korea UniversitySeoulRepublic of Korea Department of Chemical and Biomolecular Engineering Sogang UniversitySeoulRepublic of Korea Department of Materials Science and Engineering Pohang University of Science and Technology(POSTECH)PohangRepublic of Korea Department of Materials Science and Engineering Research Institute of Advanced MaterialsSeoul National UniversitySeoulRepublic of Korea Lotte Chemical R&D Center DaejeonRepublic of Korea Department of Chemical Engineering Hanyang UniversitySeoulRepublic of Korea School of Chemical Engineering and Material Science Chung‐Ang UniversitySeoulRepublic of Korea

To attain a circular carbon economy and resolve CO_(2) electroreduction technology obstacles,single‐atom catalysts(SACs)have emerged as a logical option for electrocatalysis because of their extraordinary catalytic *** SACs,metal–organic frameworks(MOFs)have been recognized as promising support materials because of their exceptional ability to prevent metal *** study shows that atomically dispersed Ni single atoms on a precisely engineered MOF nanosheet display a high Faradaic efficiency of approximately 100% for CO formation in H‐cell and three‐compartment microfluidic flow‐cell reactors and an excellent turnover frequency of 23,699 h^(−1),validating their intrinsic catalytic *** results suggest that crystallographic variations affect the abundant vacancy sites on the MOF nanosheets,which are linked to the evaporation of Zn‐containing organic linkers during ***,using X‐ray absorption spectroscopy and density functional theory calculations,a comprehensive investigation of the unsaturated atomic coordination environments and the underlying mechanism involving CO^(*) preadsorbed sites as initial states was possible and provided valuable insights.

关键词： 2‐dimensional material carbon dioxide reduction metal-organic frameworks single‐atom catalysts vacancy sites

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Insight into the effect of thick graphite electrodes towards high-performance cylindrical Ni-rich NCA90 Li-ion batteries

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Journal of Energy Chemistry 2023年第12期87卷 322-333,I0009页

作者： Nattanon Joraleechanchai Thitiphum Sangsanit Kan Homlamai Purin Krapong Montree Sawangphruk Centre of Excellence for Energy Storage Technology(CEST) Department of Chemical and Biomolecular EngineeringSchool of Energy Science and EngineeringVidyasirimedhi Institute of Science and TechnologyRayong 21210Thailand

This study explored the complex effect of graphite tortuosity on the electrochemical performance of Ni-rich NCA90 Li-ion batteries(LIBs).Different levels of graphite anode tortuosity were analyzed,revealing that low-tortuosity electrodes had better graphite *** in-plane tortuosities of the graphite anode electrodes examined were 1.70,1.94,2.05,and 2.18,while their corresponding through-plane tortuosities were 4.74,6.94,8.19,and ***-operando X-ray diffraction and differential electrochemical mass spectrometry were employed to investigate the charge storage mechanism and gas *** study revealed that while graphite electrode tortuosity impacted the amount of Li present in the lithiated graphite phase due to diffusion constraints,it did not affect gas *** Li-ion utilization in low-tortuosity electrodes was higher than that in high-tortuosity electrodes because of solid-diffusion ***,the galvanostatic intermittent titration technique(GITT) was employed to investigate a lithium-ion diffusion *** results indicate that the lithium-ion diffusion coefficient exhibits a significant difference only during LiC_(6) phase *** also observed that the use of a lower tortuosity electrode leads to improved lithium-ion ***,graphite utilization is influenced by the porous electrode *** tests adhering to UN38.3 guidelines verified battery *** study demonstrated the practical application of optimized NCA90 LIB cells with diverse graphite electrode tortuosities in a high-performance Lamborghini GoKart,paving the way for further advancements in Ni-rich LIB technology.

关键词： Li-ion batteries Tortuosity Ni-rich NCA90 cathode On-line gas detection In-operando XRD

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Development of a radical polymerization algorithm for molecular dynamics simulations of antifreezing hydrogels with double-network structures

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npj Computational Materials 2023年第1期9卷 204-213页

作者： Yonglan Liu Dong Zhang Yijing Tang Xiong Gong Jie Zheng Department of Chemical Biomolecularand Corrosion EngineeringThe University of AkronAkronOHUSA School of Polymer Science and Polymer Engineering The University of AkronAkronOHUSA

The development and understanding of antifreezing hydrogels are crucial both in principle and practice for the design and delivery of new *** current antifreezing mechanisms in hydrogels are almost exclusively derived from their incorporation of antifreezing additives,rather than from the inherent properties of the polymers ***,developing a computational model for the independent yet interconnected double-network(DN)structures in hydrogels has proven to be an exceptionally difficult ***,we develop a multiscale simulation platform,integrating‘random walk reactive polymerization’(RWRP)with molecular dynamics(MD)simulations,to computationally construct a physically-chemically linked PVA/PHEAA DN hydrogels from monomers that mimic a radical polymerization and to investigate water structures,dynamics,and interactions confined in PVA/PHEAA hydrogels with various water contents and temperatures,aiming to uncover antifreezing mechanism at atomic *** simulation results indicate that the antifreezing property of PVA/PHEAA hydrogels arises from a combination of intrinsic,strong water-binding networks and crosslinkers and tightly crosslinked and interpenetrating double-network structures,both of which enhance polymer-water interactions for competitively inhibiting ice nucleation and *** computational findings provide atomic-level insights into the interplay between polymers and water molecules in hydrogels,which may determine their resistance to freezing.

关键词： freezing polymerization hydrogel

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