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arXiv 2025年

作者： Wang, Zhenlei Yu, Yaxi Qin, Mengkai Jiang, Hao Guo, Zhenjiang Bai, Lu Wang, Limin Zhang, Xiaochun Zhang, Xiangping Liu, Yawei Beijing Key Laboratory of Solid State Battery and Energy Storage Process CAS Key Laboratory of Green Process and Engineering Institute of Process Engineering Chinese Academy of Sciences Beijing100190 China State Key Laboratory of Mesoscience and Engineering Institute of Process Engineering Chinese Academy of Sciences Beijing100190 China University of Chinese Academy of Sciences Beijing100049 China Longzihu New Energy Laboratory Zhengzhou Institute of Emerging Industrial Technology Henan University Zhengzhou450000 China

Bubble formation in electrochemical system often hinders reaction efficiency by reducing active surface area and obstructing mass transfer, yet the mechanisms governing their nanoscale nucleation dynamics and impact remains unclear. In this study, we used molecular dynamics simulations to explore nanobubble nucleation and reaction rates during water electrolysis on planar- and nano-electrodes, with systematically tuning electrode wettability through water-electrode and gas-electrode interactions. We identified distinct nucleation regimes: gas layers, surface nanobubbles, bulk nanobubbles, and no nanobubbles, and revealed a volcano-shaped relationship between wettability and reaction rate, where optimal wettability strikes a balance between suppressing bubbles and ensuring sufficient reactant availability to maximize performance. Nanoelectrodes consistently exhibit higher current densities compared to planar electrodes with the same wettability, due to pronounced edge effects. Furthermore, moderate driving forces enhance reaction rates without triggering surface bubble formation, while excessive driving forces induce surface nanobubble nucleation, leading to suppressed reaction rates and complex dynamics driven by bubble growth and detachment. These findings highlight the importance of fine-tuning wettability and reaction driving forces to optimize gas-evolving electrochemical systems at the nanoscale and underscore the need for multiscale simulation frameworks integrating atomic-scale reaction kinetics, nanoscale bubble nucleation, and microscale bubble dynamics to fully understand bubble behavior and its impact on performance. © 2025, CC BY.

关键词： Wetting

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Alloy anodes for sodium-ion batteries

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Rare Metals 2021年第2期40卷 272-289页

作者： Shu-Min Zheng Yan-Ru Tian Ya-Xia Liu Shuang Wang Chao-Quan Hu Bao Wang Kai-Ming Wang State Key Laboratory of Biochemical Engineering Institute of Process EngineeringChinese Academy of SciencesBeijing100190China Nanjing IPE(Institute of Process Engineering)Institute of Green Manufacturing Industry Nanjing211135China School of Fashion Beijing Institute of Fashion TechnologyBeijing100029China School of Science University of Science and Technology LiaoningAnshan114051China

Sodium-ion batteries(SIBs)have emerged as one of the most promising candidates for next-generation energy storage systems because sodium is abundant in *** practical application of SIBs critically depends on developing robust electrode materials with high specific capacity and long cycling life,developing suitable anode materials is even more ***-type anodes are attractive for their high gravimetric and volumetric specific capacities,demonstrating great potential for high-energy SIBs,however,huge volume swelling hampered their practical *** the encouraging breakthroughs on alloy anodes for SIBs,herein,we present a review of the up-to-date progress and works carried out with alloy-based anode materials for *** review the synthetic strategies and their detailed electrochemical *** particular,we extensively reveal the important roles of alloy-based anodes in the development of *** progress of alloy-type anodes and their compounds for sodium storage is *** efforts to enhance the electrochemical performance of the alloy-based anode materials are ***,we proposed multi-component alloys/high-entropy alloys(HEAs)as further research directions for alloy-based anodes.

关键词： Alloy-based anodes High-entropy alloy Multi-component alloy Sodium-ion battery

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Synergistic effect of the Phytic acid-halamine as a novel durability, antibacterial and flame retardant system for cotton fibers

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Science of the Total Environment 2025年 971卷 179095页

作者： Zhu, Wenju Xu, Shuang Yang, Xiaokang Song, Kai Liu, Shuixia Wang, Shuolong Peng, Wei Dai, Zhao Jiang, Chunlei State Key Laboratory of Separation Membranes and Membrane Processes Tianjin Key Laboratory of Green Chemical Technology and Process Engineering School of Chemistry and Chemical Engineering Tiangong University Tianjin300387 China chemical CO. LTD. Tianjin300384 China

Phytic acid's high-efficiency flame retardant and N-halamine antibacterial were synergistically applied to cotton fibers for durable antibacterial and flame retardancy. Antimicrobial flame retardant structures were characterized by H Nuclear Magnetic Resonance Spectra (NMR) and Fourier Transform Infrared Spectrometer (FT-IR). FT-IR, X-ray Photoelectron Spectroscopy (XPS), Scanning Electron Microscope (SEM), Thermogravimetric (TG), Vertical Flammability Test (VFT), and Limiting Oxygen Index (LOI) were utilized to test and characterize the prepared cotton fibers. The results showed that the antibacterial flame retardant could be durably grafted on the surface of cotton fibers for a long time, and it still maintained its self-extinguishing property after 50 washing cycles, with an LOI value of 32.2 % and a damaged length of 67 mm. The N[sbnd]Cl bond was formed by simple bleaching treatment, which exhibited excellent bacteriostatic effect, and had a significant inhibitory effect on Escherichia coli and Staphylococcus aureus, and chlorine oxide, as an antibacterial factor, could be reactivated after long-term storage and washing. Through the systematic analysis of cone calorimetry and carbon residue, it was concluded that the flame retardant mechanism of antibacterial flame retardant was mainly condensed phase. The results of the physical property analysis of cotton fibers showed that the whiteness, air permeability, flexibility, and other physical properties of cotton fibers had no obvious change, while the hydrophilicity of the finished fibers were enhanced. © 2025

关键词： Fourier transform infrared spectroscopy

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Estimating Hansen solubility parameters of organic pigments by group contribution methods

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Chinese Journal of Chemical engineering 2021年第3期34卷 186-197页

作者： Markus Enekvist Xiaodong Liang Xiangping Zhang Kim Dam-Johansen Georgios MKontogeorgis Center for Energy Resources Engineering(CERE) Department of Chemical and Biochemical EngineeringTechnical University of DenmarkBuilding 229Søltofts Plads 229DK-2800 Kgs.LyngbyDenmark Hempel Foundation Coatings Science and Technology Centre(CoaST) Department of Chemical and Biochemical EngineeringTechnical University of DenmarkBuilding 229Søltofts Plads 229DK-2800 Kgs.LyngbyDenmark Sino-Danish Center for Education and Research(SDC) IPEUniversity of Chinese Academy of SciencesBeijing 100049China Beijing Key Laboratory of Ionic Liquids Clean Process CAS Key Laboratory of Green Process and EngineeringState Key Laboratory of Multiphase Complex SystemsInstitute of Process EngineeringChinese Academy of SciencesBeijing 100190China

The Hansen solubility parameters(HSP)are frequently used for solvent selection and characterization of polymers,and are directly related to the suspension behavior of pigments in solvent *** performance of currently available group contribution(GC)methods for HSP were evaluated and found to be insufficient for computer-aided product design(CAPD)of paints and coatings.A revised and,for this purpose,improved GC method is presented for estimating HSP of organic compounds,intended for organic *** to the significant limitations of GC methods,an uncertainty analysis and parameter confidence intervals are provided in order to better quantify the estimation accuracy of the proposed *** to other applicable GC methods,the prediction error is reduced significantly with average absolute errors of 0.45 MPa^(1/2),1.35 MPa^(1/2),and 1.09 MPa^(1/2) for the partial dispersion(δD),polar(δP)and hydrogen-bonding(δH)solubility parameters respectively for a database of 1106 *** performance for organic pigments is comparable to the overall method performance,with higher average errors forδD and lower average errors forδP andδH.

关键词： Hansen solubility parameters Group contribution method Organic pigments Computer-aided product design Parameter estimation Uncertainty analysis

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Model Construction and Techno-Economic Analysis of Current-Assisted Ammonia Synthesis

SSRN

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SSRN 2024年

作者： Song, Yongzheng Zeng, Shaojuan Zhang, Xiangping Beijing Key Laboratory of Ionic Liquids Clean Process CAS Key Laboratory of Green Process and Engineering State Key Laboratory of Mesoscience and Engineering Institute of Process Engineering Chinese Academy of Sciences Beijing100190 China College of Chemical and Engineering University of Chinese Academy of Sciences Beijing100049 China College of Chemical Engineering and Environment China University of Petroleum Beijing102249 China

Ammonia (NH3) as an essential chemical is produced on a large scale by Haber-Bosch process at high temperature and pressure. In this study, one-dimensional steady-state and dynamic quasi-homogeneous models were developed for the study of current-assisted NH3 synthesis reactor. The axial distributions of conversion, temperature, pressure and reaction rate were obtained by steady-state model of an adiabatic single-stage reactor. The axial distribution of NH3 concentration and temperature at different times was also obtained by dynamic model. In order to study the effect of heat transfer on reactor performance, three reactors including adiabatic quench cooling reactor (AQCR), adiabatic indirect cooling reactor (AICR), and auto-thermal reactor (ATR) with different heat transfer forms were compared. When the feed flow and NH3 output were consistent, the temperature and pressure changes of ATR along the catalytic bed were the most moderate. In addition, three NH3 synthesis loops were constructed by coupling the three reactors with condensation unit, and the techno-economic analysis was carried out. H2 and N2 costs were obtained directly from the literature, and the LCOA for the NH3 synthesis loop based on adiabatic quench cooling reactor (ACQR-CON) was the lowest, at 786.44 $ tNH3-1, which indicated that AQCR has great advantages in energy consumption and cost in the NH3 synthesis loop constructed with the condensation unit. © 2024, The Authors. All rights reserved.

关键词： Condensation

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Fe-Nx Sites enriched microporous carbon nanoflower planted with tangled bamboo-like carbon nanotube as a strong polysulfides anchor for lithium-sulfur batteries

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green Energy & Environment 2021年第4期6卷 506-516页

作者： Hongtai Li Yanxiao Chen Quan Jin Wei Xiang Benhe Zhong Xiaodong Guo Bao Wang School of Chemical Engineering Sichuan UniversityChengdu 610065China State Key Laboratory of Biochemical Engineering Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China College of Materials and Chemistry&Chemical Engineering Chengdu University of TechnologyChengdu 610059China

Serious shuttle effect and sluggish conversion kinetics of lithium polysulfides(LiPSs)have a massive impact on obstructing the practical application of lithium-sulfur(Li-S)*** address such issues,Fe-Nx sites enriched microporous nanoflowers planted with tangled bamboo-like carbon nanotubes(Fe-Nx-C/Fe_(3)C-CNTs NFs)are found to be effective catalytic mediators with strong anchoring capabilities for *** bamboo-like carbon nanotubes catalyzed by Fe_(3)C/Fe entangled each other to form a conductive network,which encloses a flowerlike microporous carbon core with embedded well-dispersed Fe-Nx active *** expected,electrons smoothly transfer along the dense conductive bamboo-like carbon network while the flower-like carbon core consisting of micropores induces the homogeneous distribution of tiny sulfur and favors the lithium ions migration with all ***,Fe-Nx sites strongly trap long-chain LiPSs with chemical anchoring,and catalyze the redox conversion of *** to the aforementioned synergistic effects,the S@Fe-Nx-C/Fe_(3)C-CNTs NFs cathode exhibited a remarkable specific capacity(635 mAh g_(s)^(-1))at 3 C and a favorable capacity decay with 0.04%per cycle even after 400 cycles at 1 C.

关键词： Li-S batteries ZIFs One-pot Heterostructure Cathode

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Facile Fabrication of Core-Shell Structure Fe_(3)O_(4)@C Nanodots for Enhanced Lithium-Sulfur Batteries

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Acta Metallurgica Sinica(English Letters) 2021年第3期34卷 410-416页

作者： Xiang-Rui He Yu-Jiao Zhang Li-Fan Yang Ji-Lu Zhao Hong-Tai Li Yi-Bo Gao Bao Wang Xiao-Dong Guo School of Chemical Engineering Sichuan UniversityChengdu 610065China State Key Laboratory of Biochemical Engineering.Instituteof Process Engineering Chinese Academy of SciencesBeijing 100190China School of Chemistry Sun Yat-Sen UniversityGuangzhou 510275China

Lithium sulfur battery(LSB) is widely considered as a next-generation battery system due to its high theoretical energy density of 2567 Wh ***,several inherent issues obstruct the business application of *** address these issues,we assemble core-shell structure Fe_(3)O_(4)@C nanodots with 5 nm diameter as a valid sulfur host via a convenient organic pyrolysis treatment followed by *** nanosized Fe3O4 particles could expose more chemisorption sites and inhibit the polysulfides ***,the carbon layer could not only increase the conductivity but also ensure structural integrity during cyclic ***,the mesoporous channels around Fe_(3)O_(4)@C could supply sufficient space to load sulfur and physically restrict the shuttle of ***,the resultant S/Fe_(3)O_(4)@C cathode shows a highly initial capacity of 1089 mAh g^(-1) at 0.2 C,even retains 655 mAh g^(-1) over 200 cycles at 1 C.

关键词： Fe(3)O_(4) Nanodots Cathode Lithium–sulfur batteries

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MXenes with functional N terminal group offer a covalent bond storage mechanism for anions

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Physical Review B 2024年第15期110卷 155401页

作者： Yingfang Li Jizhou Jiang Xiufang Li Meng Li Yujie Zheng Kuan Sun National Innovation Center for Industry-Education Integration of Energy Storage Technology MOE Key Laboratory of Low-grade Energy Utilization Technologies and Systems CQU-NUS Renewable Energy Materials & Devices Joint Laboratory School of Energy & Power Engineering School of Environmental Ecology and Biological Engineering Key Laboratory of Green Chemical Engineering Process of Ministry of Education Engineering Research Center of Phosphorus Resources Development and Utilization of Ministry of Education Novel Catalytic Materials of Hubei Engineering Research Center State Key Laborator of Biobased Materialand Green Papermaking Shandong Provincial Key Laboratory of Microbial Engineering Department of Bioengineering

Two-dimensional (2D) MXenes have made great achievements as electrodes and functional protective layers for alkali and alkaline earth metal ion batteries. However, their application in rechargeable anion batteries is lethally limited by the electrostatic repulsion between anions and surface terminal groups. Here, first-principles calculations were employed to investigate the effects and mechanism of MXenes surface terminal groups (OH, C, O, N, and P) on the storage of chloride anion and the electrochemical performance of their corresponding battery. Cl− can be successfully stored on the surface of N-terminated MXenes (Ti3C2N2) because a covalent bond can be formed between N and Cl. At the same time, Ti3C2N2 has a satisfactory theoretical capacity and open-circuit voltage of 1095mAhg−1 and 1.11 V, respectively, and meets the stringent requirements for rapid ion migration (1.15 eV) and high energy density (1215Whg−1) for cathode materials in anion batteries. Moreover, the N-terminal functional group of MXenes exhibits excellent performance on all halogen anion batteries. Even when the metallic element Ti is replaced with other metallic elements, these N-terminated MXenes show superior ability to store anions. Therefore, the N-terminal group is expected to bring spring to the application of MXenes in halogen anion batteries.

关键词： Electrochemical properties Energy materials Energy storage Surface states

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In-situ polymerization for mechanical strong composite actuators based on anisotropic wood and thermoresponsive polymer

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Chinese Chemical Letters 2022年第5期33卷 2635-2638页

作者： Lian Chen Xianshuo Wei Feng Wang Shaoju Jian Weisen Yang Chunxin Ma Gaigai Duan Shaohua Jiang Jiangsu Co-Innovation Center of Efficient Processing and Utilization of Forest Resources International Innovation Center for Forest Chemicals and MaterialsCollege of Materials Science and EngineeringNanjing Forestry UniversityNanjing 210037China Fujian Key Laboratory of Eco-Industrial Green Technology College of Ecology and Resources EngineeringWuyi UniversityWuyishan 354300China Shandong Key Laboratory of Biochemical Analysis College of Chemistry and Molecular EngineeringQingdao University of Science and TechnologyQingdao 266042China State Key Laboratory of Marine Resource Utilization in South China Sea Hainan UniversityHaikou 570228China

Stimuli-responsive hydrogels hold an irreplaceable statue in intelligent actuation materials because of their reversible stretchability and excellent ***,the poor mechanical performance and complicated fabrication process of anisotropic structures severely limit their further ***,we report a high-strength thermoresponsive wood-PNIPAM composite hydrogel actuator with complex deformations,through a simple in-situ *** this composite hydrogel actuator,the anisotropic wood and the thermoresponsive PNIPAM hydrogel hydroel can work together to pro-vide bending and even other complex *** to strong interfacial interaction,this actuator perfectly realized the combination of good mechanical properties(∼1.1 MPa)and fast actuation speed(∼0.9 s).In addition,by adjusting the orientation direction of wood,this actuator can achieve various complex *** composite hydrogel actuator could be a good candidate for intelligent appli-cations,such as intelligent actuators,smart valves,manipulators and even soft robots.

关键词： Actuator Anisotropic structure Thermoresponsive Wood

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Sulfur-doped g-C_(3)N_(4)/g-C_(3)N_(4) isotype step-scheme heterojunction for photocatalytic H_(2) evolution

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Journal of Materials Science & Technology 2022年第23期118卷 15-24页

作者： Jizhou Jiang Zhiguo Xiong Haitao Wang Guodong Liao Saishuai Bai Jing Zou Pingxiu Wu Peng Zhang Xin Li School of Environmental Ecology and Biological Engineering School of Chemistry and Environmental EngineeringKey Laboratory of Green Chemical Engineering Process of Ministry of EducationEngineering Research Center of Phosphorus Resources Development and Utilization of Ministry of EducationWuhan Institute of TechnologyWuhan 430205China Key Laboratory of Rare Mineral Ministry of Natural ResourcesGeological Experimental Testing Center of Hubei ProvinceWuhan 430034China Semiconductor Electronic Special Gas of Hubei Engineering Research Center Jingzhou 434000China Institute of Biomass Engineering Key Laboratory of Energy Plants Resource and UtilizationMinistry of Agriculture and Rural AffairsSouth China Agricultural UniversityGuangzhou 510642China State Centre for International Cooperation on Designer Low-Carbon&Environmental Materials(CDLCEM) School of Materials Science and EngineeringZhengzhou UniversityZhengzhou 450001China

The rational fabrication of an efficient heterojunction is critical to the enhancement of photocatalytic hydrogen(H_(2)) evolution ***,a new-fashioned graphitic-carbon nitride(g-C_(3) N_(4)) based isotype step-scheme(S-scheme) heterojunction composed of sulfur-doped and sulfur-free active sites is developed by liquid sulfur-mediation of exfoliated g-C_(3) N_(4).Particularly,the liquid sulfur not only contributes to the full contact between sulfur species and exfoliated g-C_(3) N_(4),but also creates sulfur-doping and abundant pores,since self-gas foaming effect of sulfur ***,the S-doped and S-free active sites located in the structural unit of C_(3) N_(4) jointly construct a typical sulfur-doped g-C_(3) N_(4)/g-C_(3) N_(4) isotype step-scheme heterojunction,which endows highly efficient photocatalytic reaction ***,the optimal sample possesses remarkable photocatalytic H_(2) evolution activity(5548.1 μmol g^(-1) h^(-1)) and robust *** importantly,the investigation will open up a new path for the exploration of other carbon-based isotype S-scheme heterojunctions.

关键词： Liquid sulfur S-doping g-C_(3)N_(4) Isotype S-scheme heterojunction Photocatalytic H_(2) evolution

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