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Journal of energy Chemistry 2025年第2期101卷 298-323页

作者： Bonghyun Jo Wenning Chen Hyun Suk Jung school of Advanced Materials science and engineering Sungkyunkwan University SKKU Institute of energy science and Technology (SIEST) Sungkyunkwan University Department of Future energy engineering Sungkyunkwan University

Perovskite solar cells(PSCs) have developed rapidly,positioning them as potential candidates for nextgeneration renewable energy ***,conventional trial-and-error approaches and the vast compositional parameter space continue to pose challenges in the pursuit of exceptional performance and high stability of perovskite-based *** increasing demand for novel materials in optoelectronic devices and establishment of substantial databases has enabled data-driven machinelearning(ML) approaches to swiftly advance in the materials *** review succinctly outlines the fundamental ML procedures,techniques,and recent breakthroughs,particularly in predicting the physical characteristics of perovskite ***,it highlights research endeavors aimed at optimizing and screening materials to enhance the efficiency and stability of ***,this review highlights recent efforts in using characterization data for ML,exploring their correlations with material properties and device performance,which are actively being researched,but they have yet to receive significant ***,we provide future perspectives,such as leveraging Large Language Models(LLMs) and text-mining,to expedite the discovery of novel perovskite materials and expand their utilization across various optoelectronic fields.

关键词： Characterization Data-driven machine learning Perovskite materials Perovskite solar cell

engineering nanoparticle structure at synergistic Ru-Na interface for integrated CO_(2)capture and hydrogenation

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Journal of energy Chemistry 2025年第1期100卷 779-791页

作者： Hanzi Liu Ling Cen Xinlin Xie Lei Liu Zhao Sun Zhiqiang Sun Hunan engineering Research Center of Clean and Low-Carbon energy Technology School of Energy Science and EngineeringCentral South UniversityChangsha 410083HunanChina

The development of dual functional material for cyclic CO_(2)capture and hydrogenation is of great significance for converting diluted CO_(2)into valuable fuels,but suffers from kinetic limitation and deactivation of adsorbent and ***,we engineered a series of RuNa/γ-Al_(2)O_(3)materials,varying the size of ruthenium from single atoms to clusters/*** coordination environment and structure sensitivity of ruthenium were quantitatively investigated at atomic *** findings reveal that the reduced Ru nanoparticles,approximately 7.1 nm in diameter with a Ru-Ru coordination number of 5.9,exhibit high methane formation activity and selectivity at 340°*** Ru-Na interfacial sites facilitate CO_(2)migration through a deoxygenation pathway,involving carbonate dissociation,carbonyl formation,and ***-situ experiments and theoretical calculations show that stable carbonyl intermediates on metallic Ru nanoparticles facilitate heterolytic C–O scission and C–H bonding,significantly lowering the energy barrier for activating stored CO_(2).

关键词： CO_(2)capture Hydrogenation Ru-Na interface Dual functional material Reaction mechanism

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Constructing electrochemically stable single crystal Ni-rich cathode material via modification with high valence metal oxides

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Journal of energy Chemistry 2025年第02期101卷 392-401页

作者： Hancheng Shi Jiongzhi Zheng Tao Wan Hongqiang Wang Zeping Wen Fenghua Zheng Mingru Su Aichun Dou Yu Zhou Ahmad Naveed Panpan Zhang Hailong Wang Ruiqiang Guo Yunjian Liu Dewei Chu school of Material science and engineering Jiangsu University Thayer school of engineering Dartmouth College school of Materials science and engineering The University of New South Wales school of Chemistry and Pharmaceutical sciences Guangxi Normal University school of Materials and New energy Ningxia University Thermal science Research Center Shandong Institute of Advanced Technology

Single crystal Ni-rich cathode materials（SCNCM） are a good supplement in the market of nickel-based materials due to their safety and excellent electrochemical ***,the challenges of cation mixing,phase change during charge/discharge,and low thermal stability remain unresolved in single crystal *** address these issues,SCNCM are rationally modified by incorporating transition metal（TM） oxides,and the influence of metal ions with different valence states on the electrochemical properties of SCNCM is methodically explored through experimental results and theoretical *** structural stability is demonstrated in SCNCM after the modifications,and the degree of improvement in the matrix materials varies depending on the valence state of doped TM *** highest structural stability is found in WO3-modified SCNCM,due to the smaller effective ion radii,higher electro-negativity,stronger W-O bond,and efficient suppression of oxygen vacancy *** a result,WO3-modified SCNCM have outstanding cycle performance,with a capacity retention rate of90.2% after 200 *** study provides an insight into the design of advanced SCNCM with enhanced reversibility and cyclability.

关键词： In-situ coating Ion doping Lithium-ion battery Single crystal Ni-rich material Strengthening mechanism analysis

Improved oxygen electrocatalysis at Fe N4 and Co N4 sites via construction of axial coordination

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Chinese Chemical Letters 2025年第2期36卷 482-487页

作者： Ze Zhang Lei Yang Jin-Ru Liu Hao Hu Jian-Li Mi Chao Su Bei-Bei Xiao Zhi-Min Ao school of energy and Power engineering Jiangsu University of Science and Technology Institute for Computation in Molecular and Materials science School of Chemistry and Chemical Engineering Nanjing University of Science and Technology Institute for Advanced Materials School of Materials Science and Engineering Jiangsu University Advanced Interdisciplinary Institute of Environment and Ecology Beijing Normal University

The quest for efficient and durable catalysts using abundant resources has garnered significant interest in the field of bifunctional oxygen *** this contribution,we have designed a FeN4or CoN4embedded graphene-based bilayer as active layer and TMC3or TMN3doped graphene as supporting layer,named as FeN4/TMC3or FeN4/TMN3and CoN4/TMC3or CoN4/TMN3,wherein TM strands for transition *** on density functional theory calculations,our results demonstrate that the interaction formed between dual metal atoms in the bilayer interspace leads to the coordination environment altered from flat four-coordination to spatial five-coordination,further stabilizing the bilayer structure and impairing its affinity toward the O-containing *** to thermodynamic analysis,the bilayers of CoN4/CoN3,FeN4/FeC3,FeN4/CoC3,FeN4/NiC3,FeN4/ZnC3,FeN4/FeN3,FeN4/CrN3and FeN4/ZnN3are attractively promising for bifunctional oxygen electrocatalysis due to the small overpotential differenceΔη between oxygen reduction and oxygen evolution that are less than 1 *** functional theory calculations combined with machine learning analysis directly identify the key role played by the interbinding formed between bilayers,that boosts catalytic activity,which establishes a predictable framework for a fast screen for graphene-based bilayer vertical *** work opens up a new path for designing the efficient electrocatalysts via modification of coordination environment.

关键词： Density functional theory Machine learning Oxygen electrocatalysis Thermodynamic analysis

A binary eutectic electrolyte design for high-temperature interface-compatible Zn-ion batteries

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Journal of energy Chemistry 2025年第2期101卷 587-597页

作者： Guomin Li Wentao Wen Kefeng Ouyang Yanyi Wang Jianhui Zhu Ming Yang Hongwei Mi Ning Zhao Peixin Zhang Dingtao Ma College of Chemistry and Environmental engineering Shenzhen University school of Materials science and engineering Harbin Institute of Technology (Shenzhen) school of Materials and Environmental engineering Shenzhen Polytechnic Guangdong Flexible Wearable energy and Tools engineering Technology Research Center

The deterioration of aqueous zinc-ion batteries（AZIBs） is confronted with challenges such as unregulated Zn2+diffusion,dendrite growth and severe decay in battery performance under harsh ***,a design concept of eutectic electrolyte is presented by mixing long chain polymer molecules,polyethylene glycol dimethyl ether（PEGDME）,with H2O based on zinc trifluoromethyl sulfonate(Zn（OTf）2),to reconstruct the Zn2+solvated structure and in situ modified the adsorption layer on Zn electrode *** dynamics simulations（MD）,density functional theory（DFT） calculations were combined with experiment to prove that the long-chain polymer-PEGDME could effectively reduce side reactions,change the solvation structure of the electrolyte and priority absorbed on Zn（002）,achieving a stable dendrite-free Zn *** to the comprehensive regulation of solvation structure and zinc deposition by PEGDME,it can stably cycle for over 3200 h at room temperature at 0.5 mA/cm2and 0.5 mAh/*** at high-temperature environments of 60℃,it can steadily work for more than 800 cycles（1600 h）.Improved cyclic stability and rate performance of aqueous Zn‖VO2batteries in modified electrolyte were also achieved at both room and high *** that,the demonstration of stable and high-capacity Zn‖VO2pouch cells also implies its practical application.

关键词： Dendrite suppression Eutectic electrolyte High temperature Solvation structure Zn anode

A seaweed-inspired separator for high performance Zn metal batteries:Boosting kinetics and confining side-reactions

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Journal of energy Chemistry 2025年第2期101卷 191-200页

作者： Qianzhi Gou Horan Luo Long Qu Feilin Yu Kaixin Wang Sida Zhang Ziga Luogu Ben Zhang Yujie Zheng Bingye Song John Wang Meng Li National Innovation Center for Industry-Education Integration of energy Storage MOE Key Laboratory of Low-grade Energy Utilization Technologies and SystemsCQU-NUS Renewable Energy Materials & Devices Joint Laboratory College of Energy & Power Engineering Chongqing University school of Building Services science and engineering Xi'an University of Architecture and Technology school of Chemistry and Chemical engineering Chongqing University of Science and Technology Southwest Technology and engineering Research Institute National University of Singapore (Chongqing) Research Institute

Uncontrolled dendrite growth,sluggish reaction kinetics,and drastic side reactions on the anodeelectrolyte interface are the main obstacles that restrict the application prospect of aqueous zinc-ion *** glass fiber（GF） separator with chemical inertness is almost ineffective in restricting these ***,inspired by the ionic enrichment behavior of seaweed plants,a facile biomass species,anionic sodium alginate（SA）,is purposely decorated on the commercial GF separator to tackle these issues towards Zn *** from the abundant zincophilic functional groups and superior mechanical strength properties,the as-obtained SA@GF separator could act as ion pump to boost the Zn2+transference number（0.68）,reduce the de-solvation energy barrier of hydrated Zn2+,and eliminate the undesired concentration polarization effect,which are verified by experimental tests,theoretical calculations,and finite element simulation,*** on these efficient modulation mechanisms,the SA@GF separator can synchronously achieve well-aligned Zn deposition and the suppression of parasitic ***,the Zn‖Zn coin cell integrated with SA@GF separator could yield a prolonged calendar lifespan over 1230 h(1 mA cm-2and 1 mAh cm-2),exhibiting favorable competitiveness with previously reported separator modification ***,the Zn-MnO2full and pouch cell assembled with the SA@GF separator also delivered superior cycling stability and rate performance,further verifying its practical application *** work provides a new design philosophy to stabilize the Zn anode from the aspect of separator.

关键词： Aqueous zinc-ion batteries Dendrite-free Interfacial reaction kinetics Separator modification Sodium alginate

Optimizing electronic structure through point defect engineering for enhanced electrocatalytic energy conversion

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Green energy & Environment 2025年第1期10卷 109-131页

作者： Wei Ma Jiahao Yao Fang Xie Xinqi Wang Hao Wan Xiangjian Shen Lili Zhang Menggai Jiao Zhen Zhou Interdisciplinary Research Center for Sustainable energy science and engineering(IRC4SE2) School of Chemical EngineeringZhengzhou UniversityHenan450001China

Point defect engineering endows catalysts with novel physical and chemical properties,elevating their electrocatalytic *** introduction of defects emerges as a promising strategy,effectively modifying the electronic structure of active *** optimization influences the adsorption energy of intermediates,thereby mitigating reaction energy barriers,altering paths,enhancing selectivity,and ultimately improving the catalytic efficiency of *** elucidate the impact of defects on the electrocatalytic process,we comprehensively outline the roles of various point defects,their synthetic methodologies,and characterization ***,we consolidate insights into the relationship between point defects and catalytic activity for hydrogen/oxygen evolution and CO_(2)/O_(2)/N_(2) reduction reactions by integrating mechanisms from diverse *** underscores the pivotal role of point defects in enhancing catalytic *** last,the principal challenges and prospects associated with point defects in current electrocatalysts are proposed,emphasizing their role in advancing the efficiency of electrochemical energy storage and conversion materials.

关键词： Point defect engineering Doping Vacancy Electrocatalysis Electronic structure

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Tandemly promoting the sulfur redox kinetics through low concentration mixed organodiselenide and organoditelluride in Ah-level high-energydensity Li-S batteries

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science China Materials 2025年第1期68卷 207-216页

作者： Jiangqi Zhou Chengyong Shu Qianyu Zhang Wei Tang Yuping Wu school of Chemical engineering and Technology Xi’an Jiaotong UniversityXi’an 710049China school of energy and Environment Southeast UniversityNanjing 210096China College of Materials science and engineering Sichuan UniversityChengdu 610064China school of Chemical engineering Kunming University of Science and TechnologyKunming 650500China

Homogeneous redox mediation is efficient in alleviating the shuttling effect and slow redox kinetics of lithium polysulfides in lithium-sulfur ***,their perfect performance is not fulfilled owning to the fact that the multi-step transformation of lithium polysulfides requests the multifunctional active positions for the tandem *** on the redox comediation principles,a promoter of mixing organodiselenide and organoditelluride(mixed-Se/Te)was raised to induce tandem catalysis and boost the effective electrochemical conversion of lithium *** specifically,diphenyl diselenide facilitated the liquid-liquid and solid-liquid transformation between lithium polysulfides and sulfur,while diphenyl ditelluride improved the solid-liquid transformation concerning lithium sulfide ***,even under high sulfur loading of 6.5 mg cm^(−2) and low electrolyte/sulfur ratio of 5.88μL mg^(−1),the 10 mM low concentration mixed-Se/Te promoter offered a high discharge capacity of 6.6 mAh cm^(−2) and high rate performance of 4.1 mAh cm^(−2) at 0.5 ***,the assembled 1.5 Ah-level lithium-sulfur pouch cells provide an energy density of 332 Wh kg^(−1) at 0.05 C and good cycling *** research demonstrates the applicability of propelling continuous sulfur conversion reactions with detached active positions and is anticipated to stimulate deep molecular design of kinetic promoter to targeted energy-associated redox reactions.

关键词： lithium-sulfur batteries redox kinetics tandem catalysis organodiselenide organoditelluride

The optimal control theory——a scientific approach to fundamentally solving control problems

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science China(Information sciences) 2025年第1期68卷 389-391页

作者： Huanshui ZHANG school of Electrical and Automation engineering Shandong University of Science and Technology school of Control science and engineering Shandong University

The maximum principle has bridged mathematical optimization to optimal control,ushering in significant developments and refinements in optimal control theory,notably during the 1960s with the advent of linear quadratic (LQ)control and linear quadratic estimation (LQE).This progression propelled optimal control theory into further advancements,encompassing stochastic control,robust/H-infinity control,model predictive control (MPC),networked control,and reinforcement learning *** control,established upon a rigorous mathematical foundation,extends static optimization theory to dynamic systems,exhibiting scientific essence,unity,and ***,since its inception,optimal control theory has served as an indispensable core role across all control-related domains,including communication-constrained control in networked systems,consensus control,cooperative control,and reinforcement learning control.

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Record-high heat transfer performance of spray cooling on 3D-printed hierarchical micro/nano-structured surface

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science Bulletin 2025年第2期70卷 223-231页

作者： Yongyan Hu Yifan Lei Xiuliang Liu Ronggui Yang school of energy and Power engineering Huazhong University of Science and TechnologyWuhan 430074China College of engineering Peking UniversityBeijing 100871China

Managing high-flux waste heat with controllable device working temperature is becoming challenging and critical for the artificial intelligence,communications,electric vehicles,defense and aerospace *** cooling,which combines forced convection with phase-change latent heat of working fluids,is promising for high flux heat *** of the previous studies on spray cooling enhancement adopted high spray flow rates to strengthen forced convection for high critical heat flux(CHF),leading to a low heat transfer coefficient(HTC).Micro/nanostructured surfaces can enhance boiling,but bubbles inside the structures tend to form a vapor blanket,which can deteriorate heat *** work demonstrates simultaneous enhancement of CHF and HTC in spray cooling by improving both evaporation and liquid film boiling on three-dimensional(3D)ordered hierarchical micro/nano-structured *** hierarchical micro/nano-structured surface is designed to coordinate the transport of spray droplets,capillary liquid films,and boiling bubbles to enhance spray cooling *** inversion where superheat decreases with increasing heat flux is observed,leading to an ultra-high HTC due to the simultaneous promotion of bubble nucleation and *** CHF is obtained by overcoming the liquid–vapor counterflow,i.e.,synergistically facilitating bubble escape and liquid permeation.A record-breaking heat transfer performance of spray cooling is achieved with a maximum heat flux of1273 W/cm^(2)and an HTC of 443.7 kW/(m^(2)K)over a 1 cm^(2)heating area.?2024 science China *** by Elsevier *** science China *** rights are reserved,including those for text and data mining,AI training,and similar technologies.

关键词： Spray cooling Liquid film boiling Liquid film evaporation Hierarchical structure Thermal management