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Mechanistic insight into the synergy between nickel single atoms and nanoparticles on N-doped carbon for electroreduction of CO2

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Journal of Energy Chemistry 2025年第1期100卷 327-336页

作者： Mingdong Sun Wenwen Guan Cailing Chen Chao Wu Xiaoling Liu Biao Meng Tao Chen Yu Han Jun Wang Shibo Xi Yu Zhou State Key laboratory of Materials-Oriented Chemical Engineering College of Chemical Engineering Nanjing Tech University Advanced Membranes and Porous Materials Center Physical Sciences and Engineering Division King Abdullah University of Science and Technology Institute of Sustainability for Chemicals Energy and Environment A*STAR (Agency for Science Technology and Research) College of Materials science and Engineering Sichuan University

The synergy of single atoms （SAs） and nanoparticles （NPs） has demonstrated great potential in promoting the electrocatalytic carbon dioxide reduction reaction （CO2RR）;however,the rationalization of the SAs/NPs proportion remains one challenge for the catalyst ***,a Ni2+-loaded porous poly（ionic liquids）(PIL) precursor synthesized through the free radical self-polymerization of the ionic liquid monomer,1-allyl-3-vinylimidazolium chloride,was pyrolyzed to prepare the Ni,N co-doped carbon materials,in which the proportion of Ni SAs and NPs could be facilely modulated by controlling the annealing *** catalyst Ni-NC-1000 with a moderate proportion of Ni SAs and NPs exhibited high efficiency in the electrocatalytic conversion of CO2into *** Ni K-edge X-ray absorption near-edge structure （XANES） spectra and theoretical calculations were conducted to gain insight into the synergy of Ni SAs and *** charge transfer from Ni NPs to the surrounding carbon layer and then to the Ni SAs resulted in the electron-enriched Ni SAs active *** the electroreduction of CO2,the coexistence of Ni SAs and NPs strengthened the CO2activation and the affinity towards the key intermediate of*COOH,lowering the free energy for the potential-determining*CO2→*COOH step,and therefore promoted the catalysis efficiency.

关键词： Single atom catalyst Synergy effect Carbon catalyst Electrocatalysis

Universal design of three-dimensional porous graphene-iron based promotors for kinetically rationalized lithium-sulfur chemistry

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Journal of Energy Chemistry 2025年第1期100卷 192-200页

作者： Hua Gao Yunfeng Zhang Menglei Wang Ruoxuan Yang Shuai Feng Xuan Cao Yaping Zhang Zhongyuan Lu Yingze Song State Key laboratory of environment-Friendly Energy Materials School of Materials and Chemistry Southwest University of Science and Technology School of Material science and Engineering Henan University of Technology College of Chemistry and Chemical Engineering Taishan University

Lithium-sulfur （Li-S） batteries are widely deemed to be one of the most potential candidates for future secondary batteries because of their remarkable energy ***,notorious polysulfide shuttling and retarded sulfur reaction kinetics pose significant obstacles to the further application of Li-S *** rationally designed highly active electrocatalysts can facilitate polysulfide conversion,the universal and scalable synthesis strategies need to be ***,a universal synthetic strategy to construct a series of three-dimensional （3D） porous graphene-iron （3DGr-Fe） based electrocatalysts involving 3DGr-FeP,3DGr-Fe3C,and 3DGr-Fe3Se4is exploited for manipulating the Li-S redox *** has been observed that the implementation of a 3D porous Gr architecture leads to the well-designed conductive networks,while the uniformly dispersed iron nanoparticles introduce an abundance of active sites,fostering the lithium polysulfide conversion,thereby bolstering the overall electrochemical *** Li-S battery with the 3DGr-Fe based electrocatalyst exhibits remarkable capacity retention of 94.8%upon 100 times at 0.2 ***,the soft-packaged Li-S pouch cell based on such a 3DGr-Fe electrocatalyst delivers superior capacity of 1060.71 mA h g-1and guarantees for the continuous 30 min work of fan *** investigation gives comprehensive insights into the design,synthesis,and mechanism of 3DGr-Fe based electrocatalysts with high activity toward efficient and durable Li-S batteries.

关键词： Lithium-sulfur battery Universal synthesis 3D graphene-iron based promotor Electrocatalysis

Application of the improved dung beetle optimizer,muti-head attention and hybrid deep learning algorithms to groundwater depth prediction in the Ningxia area,China

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Atmospheric and Oceanic science Letters 2025年第1期18卷 18-23页

作者： Jiarui Cai Bo Sun Huijun Wang Yi Zheng Siyu Zhou Huixin Li Yanyan Huang Peishu Zong Collaborative Innovation Center on forecast and Evaluation of Meteorological Disasters/Key laboratory of Meteorological Disaster Ministry of Education/Joint International Research Laboratory of Climate and Environment ChangeNanjing University of Information Science and TechnologyNanjingChina Southern Marine science and Engineering Guangdong laboratory(Zhuhai) ZhuhaiChina China Meteorological Administration Key Laboratory of Transportation MeteorologyNanjingChina Jiangsu Meteorological Observatory NanjingChina

Due to the lack of accurate data and complex parameterization,the prediction of groundwater depth is a chal-lenge for numerical *** learning can effectively solve this issue and has been proven useful in the prediction of groundwater depth in many *** this study,two new models are applied to the prediction of groundwater depth in the Ningxia area,*** two models combine the improved dung beetle optimizer(DBO)algorithm with two deep learning models:The Multi-head Attention-Convolution Neural Network-Long Short Term Memory networks(MH-CNN-LSTM)and the Multi-head Attention-Convolution Neural Network-Gated Recurrent Unit(MH-CNN-GRU).The models with DBO show better prediction performance,with larger R(correlation coefficient),RPD(residual prediction deviation),and lower RMSE(root-mean-square error).Com-pared with the models with the original DBO,the R and RPD of models with the improved DBO increase by over 1.5%,and the RMSE decreases by over 1.8%,indicating better prediction *** addition,compared with the multiple linear regression model,a traditional statistical model,deep learning models have better prediction performance.

关键词： Groundwater depth Multi-head attention Improved dung beetle optimizer CNN-LSTM CNN-GRU Ningxia

Micro-strain regulation strategy to stabilize perovskite lattice based on the categories and impact of strain on perovskite solar cells

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Journal of Energy Chemistry 2025年第1期100卷 578-604页

作者： Caixia Li Wenwu Liu Shiji Da Lingbin Kong Fen Ran State Key laboratory of Advanced Processing and Recycling of Nonferrous Metals Lanzhou University of Technology School of Materials science and Engineering Lanzhou University of Technology

Photovoltaic metal halide perovskite solar cells(PSCs) convert light to electricity more efficiently than crystalline silicon cells, and the cost of materials used to make them is lower than that of silicon *** efficiency is not a core issue affecting the application of perovskite solar cells in special *** present, stability is the major technical encounters that hinders its further commercial development. Microstrain in PSCs is currently a significant factor responsible for the device's instability. Strain-induced ion migration is widely believed to accelerate perovskite degradation even when external stimuli are ***, it is imperative to study strain to enhance the stability of PSCs. This paper reviews recent developments to understand strain's origin and effect mechanisms on performance of PSCs, including ion migration,failure behavior, defect formation, and its effect on photoelectric properties, stability, and ***, several well-known strain management strategies are systematically introduced based on the strain effect mechanism and strain engineering on the film, providing more clues for further preparation with increased stability. The manipulation of external physical strain applied from films to entire devices has been extensively studied. Furthermore, recommendations for future research directions and chemical approaches have been provided. It is emphasized that strain engineering plays a crucial role in improving the efficiency and longevity of PSCs. Tensile strain causes rapid degradation, while moderate compressive strain and external strain control could improve properties and stability. Efforts should focus on controlling compressive strain to mitigate residual tensile strain and introducing it in a controlled manner. Future research endeavors may focus on exploring these pathways to improve the efficiency and lifespan of PSCs.

关键词： Halide perovskite solar cells Strain origins Strain effects Strain management

Fluorinated poly(p-triphenylene isatin) anion exchange membranes based on hydrophilic hydroxyl side chain modulation for fuel cells

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Journal of Energy Chemistry 2025年第1期100卷 702-709页

作者： Yiman Gu Yanchao Zhang Zhanyu Li Yijia Lei Baozeng Sun Xiaoyu Yu Zhe Wang College of Chemistry and Life science Changchun University of Technology College of Chemical Engineering Changchun University of Technology School of Materials science and Engineering Changchun University of Technology Key laboratory of Advanced Functional Polymer Membrane Materials of Jilin Province

The development of alkaline fuel cells is moving forward at an accelerated pace,and the application of ether-free bonded polymers to anion exchange membranes （AEMs） has been widely ***,the question of the“trade-off”between AEM ionic conductivity and dimensional stability remains *** strategy of inducing microphase separation to improve the performance of AEM has attracted much attention recently,but the design of optimal molecular structures is still being ***,this work introduced different ratios of 3-bromo-1,1,1-trifluoroacetone （x=40,50,and 60） into the main chain of poly（p-terphenylene isatin）.Because fluorinated groups have excellent hydrophobicity,hydrophilic hydroxyl-containing side chains are introduced to jointly adjust the formation of phase separation *** results show that PTI-PTF50-NOH AEM with the appropriate fluorinated group ratio has the best ionic conductivity and alkali stability under the combined effect of *** has an ionic conductivity of 133.83 mS cm-1at 80°*** addition,the OH-conductivity remains at 89%of the initial value at 80°C and 3 M KOH for 1056 h of *** cell polarization curve based on PTI-PTF50-NOH shows a power density of 734.76 mW cm-2at a current density of 1807.7 mA cm-2.

关键词： Anion exchange membranes Poly(p-terphenylene isatin) Hydrophilic-hydrophobic phase separation Fluorinated group

Understanding the local structure and thermophysical behavior of Mg-La liquid alloys via machine learning potential

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International Journal of Minerals,Metallurgy and Materials 2025年第2期32卷 439-449页

作者： Jia Zhao Taixi Feng Guimin Lu National Engineering Research Center for Integrated Utilization of Salt Lake Resource East China University of Science and TechnologyShanghai 200237China Joint International laboratory for Potassium and Lithium Strategic Resources East China University of Science and TechnologyShanghai 200237China

The local structure and thermophysical behavior of Mg-La liquid alloys were in-depth understood using deep potential molecular dynamic(DPMD) simulation driven via machine learning to promote the development of Mg-La alloys. The robustness of the trained deep potential(DP) model was thoroughly evaluated through several aspects, including root-mean-square errors(RMSEs), energy and force data, and structural information comparison results;the results indicate the carefully trained DP model is reliable. The component and temperature dependence of the local structure in the Mg-La liquid alloy was analyzed. The effect of Mg content in the system on the first coordination shell of the atomic pairs is the same as that of temperature. The pre-peak demonstrated in the structure factor indicates the presence of a medium-range ordered structure in the Mg-La liquid alloy, which is particularly pronounced in the 80at% Mg system and disappears at elevated temperatures. The density, self-diffusion coefficient, and shear viscosity for the Mg-La liquid alloy were predicted via DPMD simulation, the evolution patterns with Mg content and temperature were subsequently discussed, and a database was established accordingly. Finally, the mixing enthalpy and elemental activity of the Mg-La liquid alloy at 1200 K were reliably evaluated,which provides new guidance for related studies.

关键词： magnesium-lanthanum liquid alloys local structure macroscopic properties thermodynamic behavior deep potential mo-lecular dynamic simulation

High-energy-density lithium manganese iron phosphate for lithium-ion batteries: Progresses, challenges, and prospects

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Journal of Energy Chemistry 2025年第1期100卷 1-17页

作者： Bokun Zhang Xiaoyun Wang Shuai Wang Yan Li Libo Chen Handong Jiao Zhijing Yu Jiguo Tu State Key laboratory of Advanced Metallurgy University of Science and Technology Beijing Research Institute for Intelligent Wearable Systems The Hong Kong Polytechnic University Institute of Advanced Structure technology Beijing Institute of Technology

The soaring demand for smart portable electronics and electric vehicles is propelling the advancements in high-energy–density lithium-ion *** manganese iron phosphate (LiMnxFe1-xPO4) has garnered significant attention as a promising positive electrode material for lithium-ion batteries due to its advantages of low cost,high safety,long cycle life,high voltage,good high-temperature performance,and high energy *** LiMnxFe1-xPO4has made significant breakthroughs in the past few decades,there are still facing great challenges in poor electronic conductivity and Li-ion diffusion,manganese dissolution affecting battery cycling performance,as well as low tap *** review systematically summarizes the reaction mechanisms,various synthesis methods,and electrochemical properties of LiMnxFe1-xPO4to analyze reaction processes accurately and guide material ***,the main challenges currently faced are concluded,and the corresponding various modification strategies are discussed to enhance the reaction kinetics and electrochemical performance of LiMnxFe1-xPO4,including multi-scale particle regulation,heteroatom doping,surface coating,as well as microscopic morphology ***,in view of the current research challenges faced by intrinsic reaction processes,kinetics,and energy storage applications,the promising research directions are *** importantly,it is expected to provide key insights into the development of high-performance and stable LiMnxFe1-xPO4materials,to achieve practical energy storage requirements.

关键词： Lithium manganese iron phosphate High energy density Lithium-ion batteries Reaction mechanism Tap density

Optimizing the key parameter to accelerate the recovery of AMOC under a rapid increase of greenhouse gas forcing

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Atmospheric and Oceanic science Letters 2025年第1期18卷 39-45页

作者： Haolan Ren Fei Zheng Tingwei Cao Qiang Wang International Center for Climate and environment science(ICCES) Institute of Atmospheric PhysicsChinese Academy of SciencesBeijingChina University of Chinese Academy of sciences BeijingChina College of Oceanography Hohai UniversityNanjingChina CAS Key laboratory of Ocean Circulation and Waves Institute of OceanologyChinese Academy of Sciences and Pilot National Laboratory for Marine Science and Technology(Qingdao)QingdaoChina

Atlantic Meridional Overturning Circulation(AMOC)plays a central role in long-term climate variations through its heat and freshwater transports,which can collapse under a rapid increase of greenhouse gas forcing in climate *** studies have suggested that the deviation of model parameters is one of the major factors in inducing inaccurate AMOC *** this work,with a low-resolution earth system model,the authors try to explore whether a reasonable adjustment of the key model parameter can help to re-establish the AMOC after its *** a new optimization strategy,the extra freshwater flux(FWF)parameter is determined to be the dominant one affecting the AMOC’s *** traditional ensemble optimal interpolation(EnOI)data assimilation and new machine learning methods are adopted to optimize the FWF parameter in an abrupt 4×CO_(2) forcing experiment to improve the adaptability of model parameters and accelerate the recovery of *** results show that,under an abrupt 4×CO_(2) forcing in millennial simulations,the AMOC will first collapse and then re-establish by the default FWF parameter ***,during the parameter adjustment process,the saltier and colder sea water over the North Atlantic region are the dominant factors in usefully improving the adaptability of the FWF parameter and accelerating the recovery of AMOC,according to their physical relationship with FWF on the interdecadal timescale.

关键词： Recovery of AMOC 4×CO_(2)forcing Key parameter Parameter estimation Data assimilation Machine learning

Electrocatalytic cleavage of a lignin β-O-4 model compound and coupling with nitrogen-containing aromatics using Prussian blue analogue-derived nickel–cobalt spinel

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Journal of Energy Chemistry 2025年第1期100卷 628-636页

作者： Yi Qi Xueying Chen Bowen Liu Xuliang Lin Xueqing Qiu Yanlin Qin Guangdong Provincial Key laboratory of Plant Resources Biorefinery School of Chemical Engineering and Light Industry Guangdong University of Technology Guangdong Provincial laboratory of Chemistry and Fine Chemical Engineering Jieyang Center Guangdong Basic Research Center of Excellence for Ecological Security and Green development Guangdong University of Technology

Electrochemical conversion of lignin for the production of high-value heterocyclic aromatic compounds has great *** demonstrate the targeted synthesis and cation modulation of NiCo2O4spinel nanoboxes,synthesized via cation exchange and calcination *** catalysts exhibit excellent efficacy in the electrocatalytic conversion of lignin model compounds,specifically 2-phenoxy-1-phenylethanol,into nitrogen-containing aromatics,achieving high conversion rates and *** catalysts were synthesized via a cation exchange and calcination oxidation process,using Prussian blue nanocubes as *** porous architecture and polymetallic composition of the NiCo2O4spinel demonstrated superior performance in electrocatalytic oxidative coupling,achieving a 99.2 wt%conversion rate of the 2-phenoxy-1-phenylethanol with selectivities of 37.5 wt%for quinoline derivatives and 31.5 wt%for *** innovations include the development of a sustainable one-pot synthesis method for quinoline derivatives,the elucidation of a multistage reaction pathway involving CAO bond cleavage,hydroxyaldol condensation,and CAN bond formation,and a deeper mechanistic understanding derived from DFT *** work establishes a new strategy for lignin valorization,offering a sustainable route to produce high-value nitrogen-containing aromatics from renewable biomass under mild conditions,without the need for additional reagents.

关键词： Spinel Biomass valorization Electrocatalysis Lignin oxidation Coupling