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Mechanism of interfacial effects in sodium-ion storage devices

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Nano Research 2024年第3期17卷 1313-1326页

作者： Yifan Wei Lingxing Zan huicong Xia Wenfu Yan Jia-Nan Zhang College of Materials Science and Engineering Zhengzhou UniversityZhengzhou 450001China Key Laboratory of Advanced Energy Catalytic and Functional Material Preparation of Zhengzhou City Zhengzhou 450001China Key Laboratory of Chemical Reaction Engineering of Shaanxi Province College of Chemistry&Chemical EngineeringYan’an UniversityYan’an 716000China State Key Laboratory of Inorganic Synthesis and Preparative Chemistry and College of Chemistry Jilin UniversityChangchun 130012China

Rechargeable sodium-ion batteries(SIBs)are considered as the next-generation secondary *** performance of SIB is determined by the behavior of its electrode surface and the electrode–electrolyte interface during charging and ***,the characteristics of these surfaces and interfaces should be analyzed to realize large-scale energy storage systems with high energy density and long-cycle *** various studies have investigated the properties of electrode materials,few studies have focused on the construction of stable and efficient SIB interfaces,and even fewer have explored the mechanisms of interfacial effects;however,the strategies of regulating interfacial effects are yet to be completely ***,the results obtained thus far are insufficient to draw systematic *** present study reviews the literature on the mechanism of interfacial effects in Na+storage *** interfaces in a sodium-ion storage device include a heterogeneous interface between electrode materials,a solid electrolyte interphase,and a cathode electrolyte *** interfacial effects during the intercalation,transformation,and alloy reactions and the resulting overall battery performance were theoretically *** this review,we aim to provide a theoretical basis for optimizing the structures of electrode surface and electrode–electrolyte interface to optimize the performance of *** addition,the challenges of investigating interfacial effects and several possible helpful methods and opportunities for studying the mechanisms of interfacial effects in SIBs will be presented.

关键词： sodium-ion storage interfacial effects solid electrolyte interphase cathode electrolyte interphase

Machine learning in metal-ion battery research: Advancing material prediction, characterization, and status evaluation

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Journal of Energy Chemistry 2024年第3期90卷 191-204,I0006页

作者： Tong Yu Chunyang Wang huicong Yang Feng Li Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang 110016LiaoningChina School of Materials Science and Engineering University of Science and Technology of ChinaShenyang 110016LiaoningChina Department of Physics and Astronomy University of California IrvineIrvineCA92697USA

Metal-ion batteries(MIBs),including alkali metal-ion(Li^(+),Na^(+),and K^(3)),multi-valent metal-ion(Zn^(2+),Mg^(2+),and Al^(3+)),metal-air,and metal-sulfur batteries,play an indispensable role in electrochemical energy ***,the performance of MIBs is significantly influenced by numerous variables,resulting in multi-dimensional and long-term challenges in the field of battery research and performance *** learning(ML),with its capability to solve intricate tasks and perform robust data processing,is now catalyzing a revolutionary transformation in the development of MIB materials and *** this review,we summarize the utilization of ML algorithms that have expedited research on MIBs over the past five *** present an extensive overview of existing algorithms,elucidating their details,advantages,and limitations in various applications,which encompass electrode screening,material property prediction,electrolyte formulation design,electrode material characterization,manufacturing parameter optimization,and real-time battery status ***,we propose potential solutions and future directions for the application of ML in advancing MIB development.

关键词： Metal-ion battery Machine learning Electrode materials Characterization Status evaluation

Research on the mechanism of rockburst induced by mined coal-rock linkage of sharply inclined coal seams

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International Journal of Minerals,Metallurgy and Materials 2024年第5期31卷 929-942页

作者： Xingping Lai huicong Xu Pengfei Shan Qinxin Hu Weixi Ding Shangtong Yang Zhongming Yan College of Energy Science and Engineering Xi’an University of Science and TechnologyXi’an 710054China State Key Laboratory of Green Low Carbon Development of Oil-rich Coal in Western China Xi’an 710054China College of Future Technology Xi’an University of Science and TechnologyXi’an 710054China Department of Civil and Environmental Engineering University of StrathclydeGlasgowG11XJUK

In recent years,the mining depth of steeply inclined coal seams in the Urumqi mining area has gradually *** deformation of mining coal-rock results in frequent *** has become a critical issue that affects the safe mining of deep,steeply inclined coal *** this work,we adopt a perspective centered on localized deformation in coal-rock mining and systematically combine theoretical analyses and extensive data mining of voluminous microseismic *** describe a mechanical model for the urgently inclined mining of both the sandwiched rock pillar and the roof,explaining the mechanical response behavior of key disaster-prone zones within the deep working face,affected by the dynamics of deep *** exploring the spatial correlation inherent in extensive microseismic data,we delineate the“time-space”response relationship that governs the dynamic failure of coal-rock during the progression of the sharply inclined working *** results disclose that(1)the distinctive coal-rock occurrence structure characterized by a“sandwiched rock pillar-B6 roof”constitutes the origin of rockburst in the southern mining area of the Wudong Coal Mine,with both elements presenting different degrees of deformation localization with increasing mining depth.(2)As mining depth increases,the bending deformation and energy accumulation within the rock pillar and roof show nonlinear *** localized deformation of deep,steeply inclined coal-rock engenders the spatial superposition of squeezing and prying effects in both the strike and dip directions,increasing the energy distribution disparity and stress asymmetry of the“sandwiched rock pillar-B3+6 coal seam-B6 roof”*** makes worse the propensity for frequent dynamic disasters in the working face.(3)The developed high-energy distortion zone“inner-outer”control technology effectively reduces high stress concentration and energy distortion in the surrounding *** implementation,the averag

关键词： steeply inclined coal seam localized deformation mechanism of induced rockburst prevention and control of rockburst

Dual-additives enable stable electrode-electrolyte interfaces for long life Li-SPAN batteries

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Chinese Chemical Letters 2024年第5期35卷 459-465页

作者： Zhenqiang Guo huicong Yang Qian Wei Shengjun Xu Guangjian Hu Shuo Bai Feng Li School of Materials Science and Engineering University of Science and Technology of ChinaShenyang 110016China Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang 110016China Department of Biochemistry and Molecular Biology College of Life ScienceChina Medical UniversityShenyang 110122China Dalian National Laboratory for Clean Energy Dalian 116023China Shenyang King Power Technology Co. Ltd.Shenyang 110016China

Sulfurized polyacrylonitrile(SPAN)is proposed as a promising cathode material for lithium sulfur ***,the continuous side reactions at the electrolyte-electrode interfaces as well as the slow redox kinetics of SPAN cathode deteriorate the electrochemical *** this study,an electrolyte with dual-additives comprising 2-fluoropyridine(2-FP)and lithium difluorobis(oxalato)phosphate(LiDFBOP)was used to improve the performance of Li||SPAN cells.2-FP has a lower lowest occupied molecular orbital energy than that of the solvents in the electrolyte,leading to its prior reduction.A LiF-rich film can be formed on the electrode,effectively improving the stability of the electrolyte-electrode interfaces and prolonging the ***,LiDFBOP could form an electrolyte-electrode interface film containing a large amount of Li_(x)PO_(y)F_(z) species,compensating for the kinetic deterioration caused by the lower ionic conductive of LiF formed at the electrolyte-electrode ***,an electrode-interface film with good chemical stability and high Li^(+) transport was established by LiF and Li_(x)PO_(y)F_(z)-rich *** Li||SPAN cell with the electrolyte containing dual-additives demonstrates an excellent capacity retention of 97.5%after 200 cycles at 1.0 C,25℃,comparing to 56.2%capacity retention without ***,the rate capacities of cells with dual-additives can reach 1128.1 mAh/g at 5 C,comparing to only 813.5 mAh/g using electrolyte without *** results shown that the dual-additives in electrolyte provide a promising strategy for practical application of lithium sulfur batteries with SPAN cathodes.

关键词： Sulfurized polyacrylonitrile Lithium metal Interface film 2-Fluoropyridine Difluorobis(oxalato)phosphate

Work-function effect of Ti_(3)C_(2)/Fe-N-C inducing solid electrolyte interphase evolution for ultra-stable sodium storage

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Nano Research 2024年第8期17卷 7163-7173页

作者： huicong Xia Lingxing Zan Hongliang Dong Yifan Wei Yue Yu Jinfu Shu Jia-Nan Zhang Chong-Xin Shan Key Laboratory of Advanced Energy Catalytic and Functional Material Preparation of Zhengzhou College of Materials Science and EngineeringZhengzhou UniversityZhengzhou 450001China Key Laboratory of Materials Physics of Ministry of Education School of Physics and MicroelectronicsZhengzhou UniversityZhengzhou 450001China Key Laboratory of Chemical Reaction Engineering of Shaanxi Province College of Chemistry and Chemical EngineeringYan’an UniversityYan’an 716000China Center for High Pressure Science and Technology Advanced Research PudongShanghai 201203China Key Laboratory of Advanced Energy Materials Chemistry(Ministry of Education) Nankai UniversityTianjin 300071China

In the quest to enhance the efficiency of sodium-ion batteries,the dynamics of solid electrolyte interphase(SEI)formation are of paramount *** SEI layer’s integrity is integral to the charge–discharge efficiency and the overall longevity of the ***,a novel two-dimensional Ti_(3)C_(2) fragments enmeshed on iron-nitrogen-carbon(Fe-N-C)nanosheets(Ti_(3)C_(2)/Fe-NC)has been *** electrode features a matrix which has been shown to expedite SEI layer formation through the facilitation of selective anion adsorption,thus augmenting battery *** functional theory calculation reveals that the SEI evolution energy of NaPF6 at the Ti_(3)C_(2)/Fe-N-C interface is 0.81 eV,significantly lower than the Ti_(3)C_(2)(1.23 eV).This process is driven by the electron transportation from Ti_(3)C_(2) to Fe-N-C substrate,facilitated by their work-function difference,leading to the formation of ferromagnetic Fe species,which possesses Fe 3d d_(xz)d_(z)2 orbitals and undergoes hybridization with theπandσorbitals of NaF,creating a key intermediate during *** process diminishes the antibonding energy and attenuates the orbital interaction with NaF,thus reducing the activation energy and improving the SEI formation reaction ***,it leads to the creation of multi-interface SEI characterized by high-throughput ion transport and an efficient reaction network.

关键词： Ti_(3)C_(2)/Fe-N-C heterostructure work-function electron interaction solid electrolyte interphase sodium storage

Optimizing the sulfur-resistance and activity of perovskite oxygen carrier for chemical looping dry reforming of methane

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Journal of Energy Chemistry 2024年第9期96卷 259-271页

作者： Yuelun Li Dong Tian Lei jiang huicong Zuo LiNan Huang Mingyi Chen Jianchun Zuo Hua Wang Kongzhai Li Engineering Research Center of Metallurgical Energy Conservation and Emission Reduction Ministry of EducationKunming University of Science and TechnologyKunming 650093YunnanChina Faculty of Metallurgical and Energy Engineering Kunming University of Science and TechnologyKunming 650093YunnanChina State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization Kunming University of Science and TechnologyKunming 650093YunnanChina

Perovskite oxides has been attracted much attention as high-performance oxygen carriers for chemical looping reforming of methane,but they are easily inactivated by the presence of trace H_(2)***,we propose to modulate both the activity and resistance to sulfur poisoning by dual substitution of Mo and Ni ions with the Fe-sites of LaFeO_(3)*** is found that partial substitution of Ni for Fe substantially improves the activity of LaFeO_(3)perovskite,while Ni particles prefer to grow and react with H_(2)S during the long-term successive redox process,resulting in the deactivation of oxygen *** the presence of Mo in LaNi_(0.05)Fe_(0.95)O_(3−σ)perovskite,H_(2)S preferentially reacts with Mo to generate MoS_(2),and then the CO_(2)oxidation can regenerate Mo via removing *** addition,Mo can inhibit the accumulation and growth of Ni,which helps to improve the redox stability of oxygen *** LaNi_(0.05)Mo_(0.07)Fe_(0.88)O_(3−σ)oxygen carrier exhibits stable and excellent performance,with the CH_(4)conversion higher than 90%during the 50 redox cycles in the presence of 50 ppm H_(2)S at 800℃.This work highlights a synergistic effect in the perovskite oxides induced by dual substitution of different cations for the development of high-performance oxygen carriers with excellent sulfur tolerance.

关键词： Perovskite oxygen carriers Chemical looping reforming Sulfur-resistance Dual substitution Syngas

Regulating interfacial chemistry and kinetic behaviors of F/Mo co-doping Ni-rich layered oxide cathode for long-cycling lithium-ion batteries over-20°C-60°C

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Journal of Energy Chemistry 2024年第7期94卷 449-457页

作者： Siqi Guan Lin Tao Pei Tang Ruopian Fang Huize Wu Nan Piao huicong Yang Guangjian Hu Xin Geng Lixiang Li Baigang An Feng Li Institute of Energy Materials and Electrochemistry Research University of Science and Technology LiaoningAnshan 114051LiaoningChina Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang 110016LiaoningChina School of Materials Science and Engineering University of Science and Technology of ChinaShenyang 110016LiaoningChina Shenyang King Power Tech.Co. Ltd.Shenyang 110016LiaoningChina School of Chemical Engineering The University of New South WalesSydney 2052NSWAustralia

Ni-rich layered oxide cathodes have shown promise for high-energy lithium-ion batteries(LIBs)but are usually limited to mild environments because of their rapid performance degradation under extreme temperature conditions(below0°C and above 50 °C).Here,we report the design of F/Mo co-doped LiNi_(0.8)Co_(0.1)Mn_(0.1)O_(2)(FMNCM)cathode for high-performance LIBs from-20 to 60°C.F^(-) doping with high electronegativity into the cathode surface is found to enhance the stability of surface lattice structure and protect the interface from side reactions with the electrolyte by generating a LiF-rich surface ***,the Mo^(6+) doping suppresses phase transition,which blocks Li^(+)/Ni^(2+) mixing,and stabilizes lithium-ion diffusion ***,the FMNCM cathode demonstrates excellent cycling stability at a high cutoff voltage of 4.4 V,even at 60°C,maintaining 90.6%capacity retention at 3 C after 150 ***,at temperatures as low as-20°C,it retains 77.1%of its room temperature capacity,achieving an impressive 97.5%capacity retention after 500 *** stable operation under wide temperatures has been further validated in practical Ah-level *** study sheds light on both fundamental mechanisms and practical implications for the design of advanced cathode materials for wide-temperature LIBs,presenting a promising path towards high-energy and long-cycling LIBs with temperatureadaptability.

关键词： Anion-cation co-doping Wide temperature operation Ni-richlayered cathode Phase transition Surface/interface

Zeolite-confined Fe-site Catalysts for the Hydrogenation of CO_(2) to Produce High-value Chemicals

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Chemical Research in Chinese Universities 2024年第1期40卷 78-95页

作者： HAN Xiaoyang XIA huicong TU Weifeng WEI Yifan XUE Dongping LI Minhan YAN Wenfu ZHANG Jia-Nan HAN Yi-Fan College of Materials Science and Engineering Zhengzhou UniversityZhengzhou450001P.R.China State Key Laboratory of Coking Coal Resources Green Exploitation Zhengzhou UniversityZhengzhou450001P.R.China Engineering Research Center of Advanced Functional Material Manufacturing of Ministry of Education School of Chemical EngineeringZhengzhou UniversityZhengzhou450001P.R.China State Key Laboratory of Inorganic Synthesis and Preparative Chemistry and College of Chemistry Jilin UniversityChangchun130012P.R.China State Key Laboratory of Chemical Engineering East China University of Science and TechnologyShanghai200237P.R.China

Zeolite-confined Fe-site catalysts(ZFCs)have emerged as superior materials for sustainably producing high-value chemicals through CO_(2) hydrogenation,owing to their adaptable framework,customizable composition,and thermal *** excel in activating,adsorbing,and converting CO_(2) with remarkable efficiency and consistency in *** has sparked a surge in research interest in recent *** review delves into the latest advancements in CO_(2) catalytic hydrogenation to olefins,alcohols,aromatics,and other liquid hydrocarbons,examining the synthesis,modification tactics,and the correlation between structure and performance across various ***,it underscores the pivotal factors affecting performance and sheds light on the mechanisms behind selectivity control in the CO_(2) hydrogenation process facilitated by *** conclude,it presents pressing challenges and strategic recommendations to inspire the development of high-performance,durable ZFCs for CO_(2) hydrogenation applications.

关键词： Zeolite-confined Fe-site catalyst CO_(2) hydrogenation Modification strategy High-value chemical

XMe - Xiamen Molecular Electronics Code:An Intelligent and Open-Source Data Analysis Tool for Single-Molecule Conductance Measurements

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Chinese Journal of Chemistry 2024年第3期42卷 317-329页

作者： Zhichao Pan Gang Dong Chi Shang Ruihao Li Tengyang Gao Luchun Lin huicong Duan Xiaohui Li Jie Bai Yilin Lai Wenfeng Wu Jia Shi Junyang Liu Wenjing Hong State Key Laboratory of Physical Chemistry of Solid Surfaces College of Chemistry and Chemical Engineering & Institute of Artificial IntelligenceXiamen UniversityXiamenFujian361005 China School of Artificial Intelligence Guilin University of Electronic TechnologyGuilinGuangxi541004 China

Charge transport characterization of single-molecule junctions is essential for the fundamental research of single-molecule physical chemistry and the development towards single-molecule electronic devices and circuits. Among the single-molecule conductance characterization techniques,the single-molecule break junction technique is widely used in tens of worldwide research laboratories which can generate a large amount of experimental data from thousands of individual measurement cycles. However,data interpretation is a challenging task for researchers with different research backgrounds,and the different data analysis approaches sometimes lead to the misunderstanding of the measurement data and even reproducibility issues of the measurement. It is thus a necessity to develop a user-friendly all-in-one data analysis tool that automatizes the basic data analysis in a standard and widely accepted way. In this work,we present the XMe Code (Xiamen Molecular Electronics Code),an intelligent all-in-one data analysis tool for the comprehensive analysis of single-molecule break junction data. XMe code provides end-to-end data analysis that takes in the original experimental data and returns electronic characteristics and even charge transport mechanisms. We believe that XMe Code will promote the transparency of the data analysis in single-molecule electronics and the collaborations among scientists with different research backgrounds.

关键词： Molecular electronics Single-molecule studies Break junction Data science Software