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Journal of Energy Chemistry 2024年第10期97卷 120-127页

作者： Mahammad Rafi Shaik Yongmin Park Young-Kwang Jung Won Bin Im Division of materials science and engineering Hanyang University department of chemical engineering and Biotechnology University of Cambridge

Anode materials for rechargeable electric car batteries are obtained from Li-metal owing to their extremely high specific capacity and low redox ***,safety concerns related to dendrite formation on the anode surface caused by the uneven distribution of Li-ions during the discharge process interfere with the use of Li-metal in industrial *** this study,methyl vinyl sulfone（MVS）,a sulfone-based functional electrolyte additive,is used in an additive engineering strategy to control Lielectrolyte interactions and address the aforementioned *** dendrite growth may be restricted,and transition metal degradation on the surface of the cathode can be reduced by the MVS-derived functional electrolyte additive interfacial *** electrochemical performance of an ethylene carbonate/dimethyl carbonate（EC/DMC）+1 wt% MVS Li-metal anode of a Li||Li symmetric cell exhibits remarkable cycle stability,maintaining a low overvoltage for over 750 h at 1 mA cm-2,and capacity of 1 mA h ***,LiNi0.8Co0.1Mn0.1O2（NCM811） full cells with the MVS additive exhibit enhanced electrochemical stability for 250 cycles at a current density of 100 mA *** study provides an innovative approach for stabilizing the metal-electrolyte interfacial layer that may be used for practical applications in metal-based rechargeable batteries.

关键词： Bifunctional electrolyte Dendrite-free Electrolyte additive Interfacial layer Lithium rechargeable battery

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

Direct microwave leaching conditions of rare earth elements in fluorescent wastes

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Journal of Rare Earths 2024年第6期42卷 1165-1174,I0007页

作者： A.Bilen B.Birol M.N.Saridede S.S.Kaplan M.S.Sonmez department of Metallurgical and materials engineering Yildiz Technical UniversityIstanbulTurkey department of chemical engineering and materials science Stevens Institute of TechnologyNew JereyUSA department of Metallurgical and materials engineering Istanbul Technical UniversityIstanbulTurkey

The luminescent phosphor powder in the fluorescent lamp constitutes 2%of the lamp’s *** can be mentioned that fluorescent wastes are a crucial raw material to produce rare earth *** the present study,microwave leaching process was conducted to dissolve rare earth elements yttrium(Y),europium(Eu),and remaining rare earth elements(REEs)present in the phosphor powder of the fluorescent *** the yields were *** the microwave leaching process,the effects of the temperature(80-160℃),acid type(hydrochloric acid(HCl),nitric acid(HNO_(3)),sulphuric acid(H_(2)SO_(4))),acid concentration(0.5-6 mol/L),solid to liquid ratio(0.1:10-0.5:10)and reaction time(5-90 min)parameters on leaching efficiencies of varying rare earth elements and calcium were *** highest yield was obtained in the direct microwave leaching of fluorescent waste with the experimental conditions of 6 mol/L HCl,160℃,0.1:10 solid-to-liquid ratio(S:L),and 90 *** energy calculations were made,and kinetic models of the reactions were obtained,and it is observed that Y and Eu dissolution is diffusion-controlled,on the other hand,lanthanum(La),cerium(Ce),and terbium(Tb)were examined to be chemical reaction ***,calcium(Ca)and gadolinium(Gd)seem coherent with the mixed ***,mathematical models of all experimental studies are created with the response surface Box-Behnken method and the correlation coefficients of all the models are over 90%.

关键词： Rare earth elements(REEs) Direct microwave leaching Fluorescent waste Kinetic models Response surface method

Polypyride intercalation boosting the kinetics and stability of V3O7·H2O cathodes for aqueous zinc-ion batteries

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Journal of Energy Chemistry 2024年第10期97卷 361-370页

作者： Qingqing He Jie Bai Mengda Xue Yanxin Liao Huayu Wang Mujun Long Lingyun Chen department of Applied Chemistry School of Chemistry and Chemical Engineering Chongqing University Laboratory of materials and Metallurgy College of Materials Science and Engineering Chongqing University

V3O7·H2O（VO） is a high capacity cathode material in the field of aqueous zinc ion batteries（AZIBs）,but it is limited by slow ion migration and low electrical *** this paper,polypyridine（PPyd） intercalated VO with nanoribbon structure was prepared by a simple in-situ pre-intercalation,which is noted *** total density of states（TDOS） shows that after the pre-intercalation of PPyd,an intermediate energy level appears between the valence band and conduction band,which provides a step that can effectively reduce the band gap and enhance the electron ***,the density functional theory（DFT） results found that Zn2+is more easily de-intercalated from the V-O skeleton,which proves that the embeddedness of PPyd improves the diffusion kinetics of Zn2+.Electrochemical studies have shown that VO-PPyd cathode materials exhibit excellent rate performance(high specific capacity of 465 and 192 mA h g-1at 0.2 and 10 A g-1,respectively) and long-term cycling performance（92.7%capacity retention rate after 5300 cycles）,due to their advantages in structure and *** importantly,the energy density of VO-PPyd//Zn at 581 and 5806 W kg-1is 375 and 247 W h kg-1,***-PPyd exhibits excellent electrochemical properties compared to previously reported vanadium based cathodes,which makes it highly competitive in the field of high-performance cathode materials of AZIBs.

关键词： Aqueous zinc ion batteries DFT calculation Electrical conductivity Ion migration Polypyridine V3O7·H2O

Electrolytes additives for Zn metal anodes: regulation mechanism and current perspectives

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Rare Metals 2024年第9期43卷 4162-4197页

作者： Yu-Zhe Zhang Huai-Sheng Ao Qi Dong Shao-Jie Zhang Zhi-Guo Hou Na-Na Wang Xue-Song Xie Jian Rong Zhong-Yu Li School of Environmental science and engineering Changzhou University School of Petrochemical engineering Changzhou University Hefei National Laboratory for Physical science at Microscale School of Chemistry and Materials Science University of Science and Technology of China Institute for Superconducting and Electronic materials Australian Institute for Innovative Materials Innovation Campus University of Wollongong department of chemical and materials engineering University of Alberta

With distinct advantages such as high gravimetric and volumetric capacity(5855 mAh·cm-3and 820mAh·g-1), low redox potential(-0.762 V vs. standard hydrogen electrode（SHE）), high abundance, low toxicity and intrinsic safety of Zn metal anode, Zn-ion batteries have become a potential alternative to Li-ion ***, several challenges still need to be addressed prior to the practical applications of Zn-ion batteries, such as dendrite growth during Zn plating/stripping and interfacial side reactions on the Zn surface. Such issues can be addressed by introducing additives to regulate the components and structures of the electrolyte. In this review, we systematically discussed the core issues of metallic Zn anodes and comprehensively summarized a novel perspective of the regulation mechanism of inhibiting dendrite growth or interfacial side reactions in Zn anodes by introducing additives into aqueous ***, some discussions and prospects for aqueous Zn ion batteries（AZIBs） are presented for future research.

关键词： AZIBs Current perspectives Electrolyte additives Regulation mechanism Zn metal anode

Armoring lithium metal anode with soft±rigid gradient interphase toward high-capacity and long-life all-solid-state battery

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Green Energy & Environment 2024年第8期9卷 1279-1289页

作者： Rui Zhang Biao Chen Yuhan Ma Yue Li Junwei Sha Liying Ma Chunsheng Shi Naiqin Zhao School of materials science and engineering and Tianjin Key Laboratory of Composite and Functional materials Tianjin University Joint School of National university of Singapore and Tianjin university International Campus of Tianjin University department of chemical and Biomolecular engineering National University of Singapore Collaborative Innovation Centre of chemical science and engineering

Solid polymer electrolytes （SPEs） are highly promising for realizing high-capacity,low-cost,and safe Li metal ***,the Li dendritic growth and side reactions between Li and SPEs also plague these ***,a fluorinated lithium salt coating （FC） with organicinorganic gradient and soft-rigid feature is introduced on Li surface as an artificial protective layer by the in-situ reaction between Li metal and fluorinated carboxylic *** FC layer can improve the interface stability and wettability between Li and SPEs,assist the transport of Li ions,and guide Li nucleation,contributing to a dendrite-free Li deposition and long-lifespan Li metal *** symmetric cell with FC-Li anodes exhibits a high areal capacity of 1 mAh cm-2at 0.5 mA cm-2,and an ultra-long lifespan of 2000 h at a current density of 0.1 m A ***,the full cell paired with the LiFePO4cathode exhibits improved cycling stability,remaining 83.7%capacity after 500 cycles at 1 *** matching with the S cathode,the FC layer can prevent the shuttle effect,contributing to stable and high-capacity Li-S *** work provided a promising way for the construction of stable all-solid-state lithium metal batteries with prolonged lifespan.

关键词： All-solid-state battery Solid polymer electrolyte Li metal anode Li nucleation Interface stability

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

Effect of hafnium and molybdenum addition on inclusion characteristics in Co-based dual-phase high-entropy alloys

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International Journal of Minerals,Metallurgy and materials 2024年第7期31卷 1639-1650页

作者： Yong Wang Wei Wang Joo Hyun Park Wangzhong Mu Key Laboratory for Ferrous Metallurgy and Resources Utilization of Ministry of Education&Hubei Provincial Key Laboratory for New Processes of Ironmaking and Steelmaking Wuhan University of Science and TechnologyWuhan 430081China department of materials science and engineering KTH Royal Institute of TechnologySE-10044StockholmSweden department of chemical engineering Northeast Electric Power UniversityJilin 132012China department of materials science and chemical engineering Hanyang UniversityAnsan 15588Korea engineering materials Division of Materials ScienceDepartment of Engineering Science and MathematicsLuleå University of Technology97187 LuleåSweden

Specific grades of high-entropy alloys(HEAs)can provide opportunities for optimizing properties toward high-temperature *** this work,the Co-based HEA with a chemical composition of Co_(47.5)Cr_(30)Fe_(7.5)Mn_(7.5)Ni_(7.5)(at%)was *** refractory metallic elements hafnium(Hf)and molybdenum(Mo)were added in small amounts(1.5at%)because of their well-known positive effects on high-temperature *** characteristics were comprehensively explored by using a two-dimensional cross-sectional method and extracted by using a three-dimensional electrolytic extraction *** results revealed that the addition of Hf can reduce Al_(2)O_(3)inclusions and lead to the formation of more stable Hf-rich inclusions as the main *** addition cannot influence the inclusion type but could influence the inclusion characteristics by affecting the physical parameters of the HEA *** calculated coagulation coefficient and collision rate of Al_(2)O_(3)inclusions were higher than those of HfO_(2)inclusions,but the inclusion amount played a larger role in the agglomeration behavior of HfO_(2)and Al_(2)O_(3)*** impurity level and active elements in HEAs were the crucial factors affecting inclusion formation.

关键词： high-entropy alloy non-metallic inclusion agglomeration thermodynamics alloying

Prediction of Ground State Configurations and Electrochemical Properties of Li_(3)InCl_(6) Doped with F, Br, and Ga

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Chinese Physics Letters 2024年第5期41卷 171-176页

作者：鲁征宇陈乐添胡绪陈素雅张旭周震 department of materials science and engineering Nankai UniversityTianjin 300350China Interdisciplinary Research Center for Sustainable Energy science and engineering School of Chemical EngineeringZhengzhou UniversityZhengzhou 450001China

Compared with conventional solid-state electrolytes, halide solid-state electrolytes have several advantages such as a wider electrochemical window, better compatibility with oxide cathode materials, improved air stability,and easier preparation conditions making them conductive to industrial production. We concentrate on a typical halide solid-state electrolyte, Li_(3)InCl_(6), predict the most stable structure after doping with Br, F, and Ga by using the Alloy Theoretic Automated Toolkit based on first-principles calculations, and verify the accuracy of the prediction model. To investigate the potential of three equivalently doped ground state configurations of Li_(3)InCl_(6) as solid-state electrolytes for all-solid-state lithium-ion batteries, their specific properties such as crystal structure,band gap, convex packing energy, electrochemical stability window, and lithium-ion conductivity are computationally analyzed using first-principles calculations. After a comprehensive evaluation, it is determined that the F-doped ground state configuration Li_(3)InCl_(2.5)F_(3.5) exhibits better thermal stability, wider electrochemical stability window, and better lithium ion conductivity(1.80 m S·cm^(-1) at room temperature). Therefore, Li_(3)InCl_(2.5)F_(3.5) has the potential to be used in the field of all-solid-state lithium-ion batteries as a new type of halide electrolyte.

关键词： lithium stability electrolyte

Homovalent doping: An efficient strategy of the enhanced TiNb2O7 anode for lithium-ion batteries

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Green Energy & Environment 2024年第8期9卷 1257-1266页

作者： Xiaohe Jin Yirui Deng Han Tian Miaomiao Zhou Wenhao Tang Huiyou Dong Xinquan Zhang Ruiping Liu department of materials science and engineering China University of Mining & Technology (Beijing) department of materials science and engineering China University of Mining&Technology (Beijing)

The low energy density,unsatisfied cycling performance,potential safety issue and slow charging kinetics of the commercial lithium-ion batteries restrained their further application in the fields of fast charging and long-haul electric *** TiNb2O7（TNO） with the theoretical capacity of 387 mAh g-1has been proposed as a high-capacity anode materials to replace *** this work,homovalent doping strategy was used to enhance the electrochemical performance of Ti Nb2O7（TNO） by employing Zr to partial substitute Ti through solvothermal *** doping of Zr4+ions can enlarge the lattice structure without changing the chemical valence of the original elements,refine and homogenize the grains,improve the electrical conductivity,and accelerate the ion diffusion kinetics,and finally enhance the cycle and rate ***,Z0.05-TNO shows initial discharge capacity of as high as 312.2 mAh g-1at 1 C and 244.8 mAh g-1at 10 C,and still maintains a high specific capacity of 171.3 mAh g-1after 800 cycles at 10 *** study provides a new strategy for high-performance fastcharging energy storage electrodes.

关键词： Homovalent doping Zr 4+ TiNb 2 O 7 Microsphere Lithium-ion batteries