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Engineering of Fe d-band center in Fe_(3)O_(4)/CeO_(2)hetero-nanoparticles via orbital coupling for high-efficiency oxygen reduction electrocatalysis

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Nano Research 2025年第1期18卷 129-139页

作者： Jiayi Liu Jingwen Yin Yingzi Lin Mingxin Pang Huan Pang Songtao Zhang Lin Xu Jun Yang Yawen Tang Jiangsu Key Laboratory of New Power Batteries Jiangsu Collaborative Innovation Center of Biomedical Functional MaterialsSchool of Chemistry and Materials ScienceNanjing Normal UniversityNanjing 210023Chin a 2 State Key Laboratory of Multiphase Complex Systems Center of MesoscienceInstitute of Process EngineeringChinese Academy of SciencesBeijing 100190China School of Chemistry and Chemical Engineering Yangzhou UniversityYangzhou 225009China Testing Center Yangzhou UniversityYangzhou 225009China

The deliberate engineering of the d-band center of metal site represents an effective strategy to boost the intrinsic electrocatalytic performance toward the oxygen reduction reaction(ORR).Herein,following a heterointerfaceinduced orbital coupling rationale,we report a judicious design of an efficient ORR electrocatalyst consisting of Fe_(3)O_(4)/CeO_(2)hetero-nanoparticles in-situ encased into N-doped carbon nanofibers(abbreviated as Fe_(3)O_(4)/CeO_(2)@N-CNFs hereafter).The theoretic calculations uncover that the Fe_(3)O_(4)/CeO_(2)heterointerface-triggered orbital coupling can cause the down shift of the d-band center positions of Fe sites,which leads to the weakened chemisorption of oxygenated groups and lowered energy barrier for the potential-determining step,ultimately dramatically boosting the ORR intrinsic *** a consequence,the well-designed Fe_(3)O_(4)/CeO_(2)@N-CNFs display admirable ORR activity with a half-wave potential of 0.84 V and outstanding structural/electrochemical stability in an alkaline electrolyte,surpassing the commercial Pt/C benchmark and a majority of recently reported Fe_(3)O_(4)-based *** encouragingly,the Fe_(3)O_(4)/CeO_(2)@N-CNFsincorporated Zn-air battery outperforms the Pt/C-assembled counterpart with higher power density,larger energy density,and excellent cycling stability,serving as a competent candidate for ORR-involved renewable energy *** study offers an innovative approach for the rational manipulation of the d-band center and interfacial electron behavior of active sites toward the optimization of electrocatalytic performance.

关键词： hetero-nanoparticles electrospinning interfacial engineering orbital coupling oxygen reduction reaction

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A brief review of preparation and applications of monolithic aerogels in atmospheric environmental purification

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Journal of Environmental Sciences 2025年第3期149卷 209-220页

作者： Linfeng Nie Shuangde Li Mengjie Cao Ning Han Yunfa Chen State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China Key Laboratory of Science&Technology on Particle Materials Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China

Monolithic aerogels are promising candidates for use in atmospheric environmental purification due to their structural advantages,such as fine building block size together with high specific surface area,abundant pore structure,***,monolithic aerogels possess a unique monolithic macrostructure that sets them apart from aerogel powders and nanoparticles in practical environmental clean-up *** review delves into the available synthesis strategies and atmospheric environmental applications of monolithic aerogels,covering types of monolithic aerogels including SiO_(2),graphene,metal oxides and their combinations,along with their preparation *** particular,recent developments for VOC adsorption,CO_(2)capture,catalytic oxidation of VOCs and catalytic reduction of CO_(2)are ***,challenges and future opportunities for monolithic aerogels in the atmospheric environmental purification field are *** reviewprovides valuable insights for designing and utilizing monolithic aerogel-based functional materials.

关键词： Monolithic aerogel Environmental purification Catalysis Adsorption

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Promoting effect of d-band center and in-situ precipitation strategy on sulfur evolution reaction

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Journal of Energy Chemistry 2025年第5期104卷 740-748页

作者： Jun Pu Yun Tan Jiasen Yin Zihan Shen Shoujie Liu Kai Zhang Lei Zhou Yagang Yao Key Laboratory of Functional Molecular Solids Ministry of Education Anhui Provincial Engineering Laboratory for New-Energy Vehicle Battery Energy-Storage Materials College of Chemistry and Materials Science Anhui Normal University National Laboratory of Solid State Microstructures College of Engineering and Applied Sciences Jiangsu Key Laboratory of Artificial Functional Materials Collaborative Innovation Center of Advanced Microstructures Nanjing University State Key Laboratory of Multiphase Complex Systems Institute of Process Engineering Chinese Academy of Sciences School of Materials Science and Engineering Anhui University School of Energy and Power Engineering Jiangsu University Department of Electrical Engineering Eindhoven University of Technology

The slow conversion of polyphase in lithium-sulfur （Li-S） batteries not only intensifies the shuttle effect of lithium polysulfides （LiPSs）,but also causes the continuous accumulation of inactive sulfur species,resulting in rapid capacity attenuation and sluggish dynamic ***,the promoting effect of atomic interface stress on sulfur reaction was investigated via CoFe-CoFe2O4heterogeneous nanosheets with a cavity *** strain force induced by the in-situ precipitation of Co Fe bimetallic alloy in oxide matrix increased the d-band center,which was conducive to the interaction between catalyst and Li *** sulfur cathode based on this two-dimensional （2D） nanosheet design showed an extremely high capacity of 751 mAh g-1at 4 *** with a sulfur loading of 5.55 mg cm-2,its area capacity was still as high as 7.15 mAh ***,the enhanced stability greatly improved the practical potential of Li-S batteries.

关键词： 2D nanosheets D-band center In-situ precipitation Li-S batteries Strain effect

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Computational fluid dynamics simulation of hydrodynamics in the riser of an external loop airlift reactor

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Particuology 2016年第4期14卷 95-101页

作者： Xuedong Jiang Ning Yang Bolun Yang Department of Chemical Engineering State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an 710049 China Center for Mesoscience and State Key Laboratory of Multiphase Complex Systems Institute of Process Engineering Chinese Academy of Sciences Beijing 100190 China

Local hydrodynamics in the riser of an external loop airlift reactor （EL-ALR） are identified and the performances of three drag models are evaluated in computational fluid dynamics simulation. The simulation results show that the Schiller-Naumann drag model underestimated the local gas holdup at lower superficial gas velocity whereas the Tomiyama drag model overestimated that at higher superficial gas velocity. By contrast, the dual-bubble-size （DBS）-local drag model gave more reasonable radial and axial distri-butions of gas holdup in all cases. The reason is that the DBS-local drag model gave correct values of the lumped parameter, i,e., the ratio of the drag coefficient to bubble diameter, for varying operating conditions and radial positions. This ratio is reasonably expected to decrease with increasing superficial gas velocity and be smaller in the center and larger near the wall. Only the DBS-local drag model correctly reproduced these trends. The radial profiles of the axial velocity of the liquid and gas predicted by the DBS-local model also agreed well with experimental data.

关键词： Computational fluid dynamics External loop airlift reactor Drag model Gas holdup Mnltiscale Mesoscale

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3D coarse-grained DPM simulation of the MIP reaction-regeneration loop

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Particuology 2024年第6期89卷 57-66页

作者： Yanhao Ye Shuai Zhang Ji Xu Wei Ge State Key Laboratory of Mesoscience and Engineering(formerly State Key Laboratory of Multiphase Complex Systems) Institute of Process EngineeringChinese Academy of SciencesBeijing100190China School of Chemical Engineering University of Chinese Academy of SciencesBeijing100049China

The reactor-regenerator loop is the core facility of the maximizing iso-paraffin(MIP)*** the discrete particle method(DPM)simulation can provide detailed information at the particle scale,it has been unable to simulate such a complex loop system due to limitations of coarse-grained(CG)models,computing software,and *** this study,a newly proposed soft-shell CG-DPM model with a CG ratio of up to 800 is used to simulate a 3.5 Mt/a industrial-scale MIP reactor-regenerator *** solid fraction distribution obtained is found to agree well with in-situ *** properties including the distribution of solid fraction,gas and solid velocity,standard derivation of solid fraction with time,temporal distribution of the flow field,and particle residence time distribution are measured in the simulation,which are meaningful to better design and operate such systems in the future.

关键词： Discrete particle method Coarse-grain Maximizing iso-paraffins Full-loop Reaction-regeneration system

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Simulation of fine polydisperse particle condensational growth under an octadecane-nitrogen atmosphere

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Particuology 2018年第3期16卷 71-79页

作者： Hua Zhang Ze Wang Wenli Song Songgeng Li Center for Mesoscience. State Key Laboratory of Multiphase Complex Systems Institute of Process Engineering Chinese Academy of Sciences Beijing 100190 China Sino-Danish College. University of Chinese Academy of Sciences. Beijing 100190 China

The evolution of particle size distribution （PSD） of fine polydisperse particles at high number concen- trations （7105 cm-3） was simulated through a combined model employing direct quadrature method of moments （DQMOM） with heat and mass transfer equations. The PSD was assumed to retain log-normal distribution during the heterogeneous condensation process. The model was first verified by exact solu- tion and experimental data prior to investigating the influence of initial conditions on final PSD under an octadecane-nitrogen atmosphere. Low particle number concentrations and high vapor concentrations were beneficial to shift the PSD to larger particles having a narrower distribution. Additionally, vapor depletion has more influence on the final PSD than the heat release parameter for a number concentra- tion of 10^6 cm^-3. This study may assist the design process of a gas-solid separating cyclone, to eliminate dust from high-temperature volatiles by pyrolysis of solid fuels.

关键词： Simulation Condensational growth Polydisperse particles Particle size distribution

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An acetic acid refluxing-electrochemistry combined strategy to activate supported-platinum electrocatalysts

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Particuology 2017年第1期15卷 111-117页

作者： Yan Feng Jinding Pan Hui Liu Jun Yang State Key Laboratory of Multiphase Complex Systems Institute of Process Engineering Chinese Academy of Sciences Beijing 100190 China University of ChineseAcademy of Sciences No. 19A Yuquan Road Beijing 100049 China Center for Mesoscience Institute of Process Engineering Chinese Academy of Sciences Beijing 100190 China

Surfactant removal from the surface of platinum-based nanoparticles prepared using solution-based methods is a prerequisite to realize their high catalytic performance for electrochemical reactions. Herein, we report an effective approach combining acetic acid refluxing with an electrochemical process for the removal of amine- or thiol-based capping agents from the surface of supported-platinum nanoparticles. This strategy involves surfactant protonation by refluxing the supported-platinum particles in acetic acid followed by surfactant removal by subsequent electrochemical treatment at high potential. We demon- strate that this combined activation process is essential to enhance platinum particle performance in catalyzing direct methanol fuel cell reactions, including methanol oxidation and oxygen reduction reac- tions. The studies in this work show promise in electrocatalysis applications of solution-based materials synthesis.

关键词： Platinum Nanoparticle Methanol oxidation reaction Oxygen reduction reaction Electrocatalysis

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Gas–solid reactor optimization based on EMMS-DPM simulation and machine learning

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Particuology 2024年第6期89卷 131-143页

作者： Haolei Zhang Aiqi Zhu Ji Xu Wei Ge State Key Laboratory of Mesoscience and Engineering Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China School of Chemical Engineering University of Chinese Academy of SciencesBeijing 100049China Innovation Academy for Green Manufacture Chinese Academy of SciencesBeijing 100190China

Design,scaling-up,and optimization of industrial reactors mainly depend on step-by-step experiments and engineering experience,which is usually time-consuming,high cost,and high *** numerical simulation can reproduce high resolution details of hydrodynamics,thermal transfer,and reaction process in reactors,it is still challenging for industrial reactors due to huge computational *** this study,by combining the numerical simulation and artificial intelligence(AI)technology of machine learning(ML),a method is proposed to efficiently predict and optimize the performance of industrial reactors.A gas–solid fluidization reactor for the methanol to olefins process is taken as an example.1500 cases under different conditions are simulated by the coarse-grain discrete particle method based on the Energy-Minimization Multi-Scale model,and thus,the reactor performance data set is *** develop an efficient reactor performance prediction model influenced by multiple factors,the ML method is established including the ensemble learning strategy and automatic hyperparameter optimization technique,which has better performance than the methods based on the artificial neural ***,the operating conditions for highest yield of ethylene and propylene or lowest pressure drop are searched with the particle swarm optimization algorithm due to its strength to solve non-linear optimization *** show that decreasing the methanol inflow rate and increasing the catalyst inventory can maximize the yield,while decreasing methanol the inflow rate and reducing the catalyst inventory can minimize the pressure *** two objectives are thus conflicting,and the practical operations need to be compromised under different circumstance.

关键词： Discrete particle method Artificial intelligence Machine learning Particle swarm optimization Industrial reactor optimization

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Multi-objective optimization of methane production system from biomass through anaerobic digestion

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Chinese Journal of Chemical Engineering 2018年第10期26卷 2084-2092页

作者： Weijun Li Jakob Kj?bsted Huusom Zhimao Zhou Yi Nie Yajing Xu Xiangping Zhang Beijing Key Laboratory of Ionic Liquids Clean Process State Key Laboratory of Multiphase Complex Systems Institute of Process Engineering Chinese Academy of Sciences Sino-Danish Center for Education and Research University of Chinese Academy of Sciences Department of Chemical & Biochemical Engineering Technical University of Denmark

This work addressed the multi-objective optimization of a biogas production system considering both environmental and economic criteria. A mixed integer non-linear programming(MINLP) model was established and solved with non-dominated sorting genetic algorithm Ⅱ, from which the Pareto fronts, the optimal technology combinations and operation conditions were obtained and analyzed. It's found that the system is feasible in both environmental and economic considerations after optimization. The most expensive processing section is decarbonization; the most expensive equipment is anaerobic digester; the most power-consuming processing section is digestion, followed by decarbonization and waste management. The positive green degree value on the process is attributed to processing section of digestion and waste management. 3:1 chicken feces and corn straw, solar energy, pressure swing adsorption and 3:1 chicken feces and rice straw, solar energy, pressure swing adsorption are turned out to be two robust technology combinations under different prices of methane and electricity by sensitivity analysis. The optimization results provide support for optimal design and operation of biogas production system considering environmental and economic objectives.

关键词： Biogas production system MINLP Multi-objective optimization Non-dominated sorting genetic algorithm Ⅱ Green degree value

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Surface composition dominates the electrocatalytic reduction of CO2 on ultrafine CuPd nanoalloys

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Carbon Energy 2020年第3期2卷 443-451页

作者： Dong Chen Yanlei Wang Danye Liu Hui Liu Cheng Qian Hongyan He Jun Yang State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijingChina Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijingChina

Preciously tuning the surface composition of noble metal nanoparticles with the particle size of only 2 nm or less by alloying with other metals represents a powerful strategy to boost their electrocatalytic ***,the synthesis of ultrafine nanoalloys and tuning their surface composition remain *** this report,ultrafine CuPd nanoalloys with the particle size of ca.2 nm are synthesized based on the galvanic replacement reaction between presynthesized Cu nanoparticles and Pd2+precursors,and the tuning of their surface compositions is also achieved by changing the atom ratios of Cu/*** the electrocatalytic reduction of CO2,Cu5Pd5 nanoalloys show the CO Faradaic efficiency(FE)of 88%at−0.87 V,and the corresponding mass activity reaches 56 A/g that is much higher than those of Cu8Pd2 nanoalloys,Cu3Pd7 nanoalloys and most of previously reported *** functional theory uncovers that with the increase of Pd on the surface of the ultrafine CuPd nanoalloys,the adsorbed energy of both of intermediate COOH*and CO*to the Pd sites is *** Cu5Pd5 nanoalloys with the optimal surface composition better balance the adsorption of COOH*and desorption of CO*,achieving the highest selectivity and *** difficult liberation of absorbed CO*on the surface of Cu3Pd7 nanoalloys provides carbon source to favor the production of ethylene,endowing the Cu3Pd7 nanoalloys with the highest selectivity for ethylene among these ultrafine CuPd nanoalloys.

关键词： CO2 reduction CuPd nanoalloys density functional theory Faradaic efficiency noble metal nanoparticles

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