Pub Date : 2026-01-01DOI: 10.1016/j.cjche.2025.08.015
Fugui He , Xiangbin Kong , Tong Zhang , Bing Zheng , Kuan Lu , Jianli Zhang , Tiansheng Zhao , Xinhua Gao , Yurong He
The conversion of CO2 into high value added chemicals via the Fischer-Tropsch synthesis (FTS) reaction has attracted significant attention. The surface oxygenation environment is a significant factor influencing the performance of the catalyst. In this work, spin-polarized density-functional theory calculations have been used to investigate the adsorption and reactions of CO2 and H to generate CH4 and CH3OH on Fe5C2(1 0 0) surfaces with varying OH∗ coverage. On the pure Fe5C2(1 0 0) surface, surface C∗ preferentially reacts with hydrogen to form CH4, exposing C∗ vacancy. CO2 favors adsorbing on the C∗ vacancy to further dissociating and activating. The co-adsorption of OH∗ promotes the C∗ cycle process by facilitating the hydrogenation of C∗. The Fe5C2 surface with an oxide interface is favorable for reducing FexOy, thereby maintaining the dynamic stability of the surface. Therefore, surface oxidation is inevitably involved in the entire C∗ cycle of the FTS reaction and regulates the relative content of iron oxides and iron carbides. Our work can contribute to the rational modulation of the surface C∗ cycle, thereby enhancing catalyst performance.
{"title":"Mechanistic study of oxide participation in the C∗ cycle catalysis over Fe5C2","authors":"Fugui He , Xiangbin Kong , Tong Zhang , Bing Zheng , Kuan Lu , Jianli Zhang , Tiansheng Zhao , Xinhua Gao , Yurong He","doi":"10.1016/j.cjche.2025.08.015","DOIUrl":"10.1016/j.cjche.2025.08.015","url":null,"abstract":"<div><div>The conversion of CO<sub>2</sub> into high value added chemicals <em>via</em> the Fischer-Tropsch synthesis (FTS) reaction has attracted significant attention. The surface oxygenation environment is a significant factor influencing the performance of the catalyst. In this work, spin-polarized density-functional theory calculations have been used to investigate the adsorption and reactions of CO<sub>2</sub> and H to generate CH<sub>4</sub> and CH<sub>3</sub>OH on Fe<sub>5</sub>C<sub>2</sub>(1 0 0) surfaces with varying OH∗ coverage. On the pure Fe<sub>5</sub>C<sub>2</sub>(1 0 0) surface, surface C∗ preferentially reacts with hydrogen to form CH<sub>4</sub>, exposing C∗ vacancy. CO<sub>2</sub> favors adsorbing on the C∗ vacancy to further dissociating and activating. The co-adsorption of OH∗ promotes the C∗ cycle process by facilitating the hydrogenation of C∗. The Fe<sub>5</sub>C<sub>2</sub> surface with an oxide interface is favorable for reducing Fe<sub><em>x</em></sub>O<sub><em>y</em></sub>, thereby maintaining the dynamic stability of the surface. Therefore, surface oxidation is inevitably involved in the entire C∗ cycle of the FTS reaction and regulates the relative content of iron oxides and iron carbides. Our work can contribute to the rational modulation of the surface C∗ cycle, thereby enhancing catalyst performance.</div></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"89 ","pages":"Pages 208-219"},"PeriodicalIF":3.7,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923428","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01DOI: 10.1016/j.cjche.2025.08.019
Feiyue Shen , Shuyan Liu , Zhanglin Liu , Jiangtao Wei , Mei Huang , Jinsong He , Yanzong Zhang , Jinguang Hu , Dong Tian , Fei Shen
Economical and sustainable wastewater treatment techniques are highly demanded to alleviate the issues of clearwater scarcity globally. In this work, the acetic acid/H2O2 (AHP) was leveraged to enrich oxygenated functional groups on the biochar surface for efficient ciprofloxacin (CIP) adsorption and biochar regeneration (In situ degradation of CIP in the spent AHP solution). The AHP-modified biochar exhibited significantly enhanced CIP adsorption capacity, about 22 times that of the pristine biochar. The optimized modification condition (acetic acid/H2O2: 2.11, temperature: 45 °C, and time: 12 h) was screened by the response surface method, reaching the highest CIP adsorption capacity of 86.26 mg·g−1. Characterization results revealed that the content of carboxyl —CO—O was enhanced in AHP-modified biochar, which contributed to efficient CIP adsorption by the electrostatic interaction, hydrogen bonding, and hydrophobic interaction. The adsorption of modified biochar to CIP molecules was a spontaneous endothermic process, and in line with the pseudo-second-order model and the Langmuir isotherm model. Moreover, the biochar modification process enabled the spent AHP solution with a strong oxidizing agent of peracetic acid (PAA), which can be employed to degrade adsorbed CIP for biochar in-situ generation. This work tailored a closed-loop strategy for biochar oxidation, contaminant adsorption, and biochar regeneration, highlighting a viable route for sustainable wastewater treatment.
{"title":"A closed-loop strategy for ciprofloxacin adsorption and degradation by acetic acid/H2O2 modified biochar","authors":"Feiyue Shen , Shuyan Liu , Zhanglin Liu , Jiangtao Wei , Mei Huang , Jinsong He , Yanzong Zhang , Jinguang Hu , Dong Tian , Fei Shen","doi":"10.1016/j.cjche.2025.08.019","DOIUrl":"10.1016/j.cjche.2025.08.019","url":null,"abstract":"<div><div>Economical and sustainable wastewater treatment techniques are highly demanded to alleviate the issues of clearwater scarcity globally. In this work, the acetic acid/H<sub>2</sub>O<sub>2</sub> (AHP) was leveraged to enrich oxygenated functional groups on the biochar surface for efficient ciprofloxacin (CIP) adsorption and biochar regeneration (<em>In situ</em> degradation of CIP in the spent AHP solution). The AHP-modified biochar exhibited significantly enhanced CIP adsorption capacity, about 22 times that of the pristine biochar. The optimized modification condition (acetic acid/H<sub>2</sub>O<sub>2</sub>: 2.11, temperature: 45 °C, and time: 12 h) was screened by the response surface method, reaching the highest CIP adsorption capacity of 86.26 mg·g<sup>−1</sup>. Characterization results revealed that the content of carboxyl —C<img>O—O was enhanced in AHP-modified biochar, which contributed to efficient CIP adsorption by the electrostatic interaction, hydrogen bonding, and hydrophobic interaction. The adsorption of modified biochar to CIP molecules was a spontaneous endothermic process, and in line with the pseudo-second-order model and the Langmuir isotherm model. Moreover, the biochar modification process enabled the spent AHP solution with a strong oxidizing agent of peracetic acid (PAA), which can be employed to degrade adsorbed CIP for biochar <em>in-situ</em> generation. This work tailored a closed-loop strategy for biochar oxidation, contaminant adsorption, and biochar regeneration, highlighting a viable route for sustainable wastewater treatment.</div></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"89 ","pages":"Pages 314-323"},"PeriodicalIF":3.7,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923043","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01DOI: 10.1016/j.cjche.2025.08.022
Qian Li , Hu Zheng , Cuiping Li , Li Li , Ying Lin , Qin Hao , Caixia Xu , Kai Wang
Supercapacitors represent one specific class of energy storage devices that bridge the gap between traditional capacitors and batteries. In current work, δ-MnO2 nanoflakes arrayed on electrochemically exfoliated graphene (EEG) nanosheets were easily made as one composited electrode material for boosting the charge storage performances of supercapacitors. Coupled with the fluent electron and ion transport from two-dimensional EEG nanosheets, the uniformly anchored δ-MnO2 nanoflake arrays present high reversible capacity, superior cycling stability, and unique rate capability. As expected, the MnO2/EEG-10 electrode delivers high specific capacitance of 190 F·g−1 at 0.2 A·g−1, and holds 97.3% of its initial capacitance after 10000 cycles at 5 A·g−1. Furthermore, an asymmetrical supercapacitor using MnO2/EEG-10 as the positive electrode achieves an energy density of 17.7 W·h·kg−1 at a power density of 922.7 W·kg−1 with 82.9% capacity retention upon 10000 cycles at 5 A·g−1. This work highlights the facile fabrication of high-performance MnO2/graphene composites with excellent structure stability using graphene nanosheets as the conductive matrix.
{"title":"Boosting supercapacitor efficiency with δ-MnO2 nanoflakes on electrochemically exfoliated graphene nanosheets","authors":"Qian Li , Hu Zheng , Cuiping Li , Li Li , Ying Lin , Qin Hao , Caixia Xu , Kai Wang","doi":"10.1016/j.cjche.2025.08.022","DOIUrl":"10.1016/j.cjche.2025.08.022","url":null,"abstract":"<div><div>Supercapacitors represent one specific class of energy storage devices that bridge the gap between traditional capacitors and batteries. In current work, δ-MnO<sub>2</sub> nanoflakes arrayed on electrochemically exfoliated graphene (EEG) nanosheets were easily made as one composited electrode material for boosting the charge storage performances of supercapacitors. Coupled with the fluent electron and ion transport from two-dimensional EEG nanosheets, the uniformly anchored δ-MnO<sub>2</sub> nanoflake arrays present high reversible capacity, superior cycling stability, and unique rate capability. As expected, the MnO<sub>2</sub>/EEG-10 electrode delivers high specific capacitance of 190 F·g<sup>−1</sup> at 0.2 A·g<sup>−1</sup>, and holds 97.3% of its initial capacitance after 10000 cycles at 5 A·g<sup>−1</sup>. Furthermore, an asymmetrical supercapacitor using MnO<sub>2</sub>/EEG-10 as the positive electrode achieves an energy density of 17.7 W·h·kg<sup>−1</sup> at a power density of 922.7 W·kg<sup>−1</sup> with 82.9% capacity retention upon 10000 cycles at 5 A·g<sup>−1</sup>. This work highlights the facile fabrication of high-performance MnO<sub>2</sub>/graphene composites with excellent structure stability using graphene nanosheets as the conductive matrix.</div></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"89 ","pages":"Pages 249-258"},"PeriodicalIF":3.7,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923435","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01DOI: 10.1016/j.cjche.2025.07.016
Jie Feng , Jun Xue , Yaowei Hu , Yuncai Song , Wenying Li
This study investigates catalytic tar cracking over semi-coke catalysts, addressing reaction kinetics challenges by integrating experimental data with a COMSOL Multiphysics model. A multi-physics framework combines catalysis, carbon deposition, and self-consumption to analyze toluene (tar model compound) removal. The model evaluates intrinsic catalytic activity, porosity evolution, and porous media flow, revealing that toluene conversion is governed by diffusion/convective mass transfer, homogeneous reactions, and surface reactions influenced by dynamic carbon deposition/removal. Increasing temperature from 973 to 1173 K enhances gas-film heat and mass transfer coefficient, accelerating tar cracking rates and extending catalyst lifetime. Elevated temperatures improve gas-solid phase heat/mass transfer, promoting efficient tar removal during syngas purification. The results highlight the interplay between reaction kinetics, carbon deposition dynamics, and transport phenomena in optimizing semi-coke catalyst performance under high-temperature conditions.
{"title":"Multiphysics coupling rule of semi-coke catalytic tar cracking","authors":"Jie Feng , Jun Xue , Yaowei Hu , Yuncai Song , Wenying Li","doi":"10.1016/j.cjche.2025.07.016","DOIUrl":"10.1016/j.cjche.2025.07.016","url":null,"abstract":"<div><div>This study investigates catalytic tar cracking over semi-coke catalysts, addressing reaction kinetics challenges by integrating experimental data with a COMSOL Multiphysics model. A multi-physics framework combines catalysis, carbon deposition, and self-consumption to analyze toluene (tar model compound) removal. The model evaluates intrinsic catalytic activity, porosity evolution, and porous media flow, revealing that toluene conversion is governed by diffusion/convective mass transfer, homogeneous reactions, and surface reactions influenced by dynamic carbon deposition/removal. Increasing temperature from 973 to 1173 K enhances gas-film heat and mass transfer coefficient, accelerating tar cracking rates and extending catalyst lifetime. Elevated temperatures improve gas-solid phase heat/mass transfer, promoting efficient tar removal during syngas purification. The results highlight the interplay between reaction kinetics, carbon deposition dynamics, and transport phenomena in optimizing semi-coke catalyst performance under high-temperature conditions.</div></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"89 ","pages":"Pages 293-301"},"PeriodicalIF":3.7,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923478","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01DOI: 10.1016/j.cjche.2025.08.004
Haiyue Xue, Guozhi Lv, Long Wang, Jiawei Ren, Xinxin Zhao, Song Wang, Tingan Zhang
As an important strategic rare-earth resource, bastnaesite has long been a global research focus. The carbochlorination process, as an efficient and low-cost extraction method, can be applied to treat bastnaesite, achieving ideal rare-earth extraction results in just one-step reaction. By using inexpensive chlorine gas as the chlorinating agent, it avoids lengthy procedural steps and the generation of acid-base waste liquids. Based on this, we propose a novel carbochlorination process for bastnaesite involving a fluorine-fixing agent. Thermodynamic data for the carbochlorination process of bastnaesite were calculated using the group contribution method. Thermodynamic feasibility was verified through Gibbs free energy. The effects of different chlorination times, fluorine-fixing agent dosages, chlorine flow rates, and chlorination temperatures on the carbochlorination process of bastnaesite were investigated. Experimental studies showed that under optimal chlorination conditions, a temperature of 800 °C, a duration of 60 min, a fluorine-fixing agent dosage of 10%, and a chlorine flow rate of 10 L·min−1, the chlorination rates of rare-earth elements, Ca, Ba, and Fe in bastnaesite reached 96%, 99%, 98%, and 99%, respectively. The reaction mechanism was explored and analyzed based on characterization results such as mineral phase composition, micromorphology and thermogravimetry of water-washed residues under different chlorination conditions. Additionally, kinetic experiments were conducted at varying reaction temperatures and chlorine flow rates, revealing that the carbon-chlorination process is primarily controlled by chemical reactions.
{"title":"Bastnaesite carbochlorination process with fluorine fixation agents: An approach for low-waste rare earth extraction","authors":"Haiyue Xue, Guozhi Lv, Long Wang, Jiawei Ren, Xinxin Zhao, Song Wang, Tingan Zhang","doi":"10.1016/j.cjche.2025.08.004","DOIUrl":"10.1016/j.cjche.2025.08.004","url":null,"abstract":"<div><div>As an important strategic rare-earth resource, bastnaesite has long been a global research focus. The carbochlorination process, as an efficient and low-cost extraction method, can be applied to treat bastnaesite, achieving ideal rare-earth extraction results in just one-step reaction. By using inexpensive chlorine gas as the chlorinating agent, it avoids lengthy procedural steps and the generation of acid-base waste liquids. Based on this, we propose a novel carbochlorination process for bastnaesite involving a fluorine-fixing agent. Thermodynamic data for the carbochlorination process of bastnaesite were calculated using the group contribution method. Thermodynamic feasibility was verified through Gibbs free energy. The effects of different chlorination times, fluorine-fixing agent dosages, chlorine flow rates, and chlorination temperatures on the carbochlorination process of bastnaesite were investigated. Experimental studies showed that under optimal chlorination conditions, a temperature of 800 °C, a duration of 60 min, a fluorine-fixing agent dosage of 10%, and a chlorine flow rate of 10 L·min<sup>−1</sup>, the chlorination rates of rare-earth elements, Ca, Ba, and Fe in bastnaesite reached 96%, 99%, 98%, and 99%, respectively. The reaction mechanism was explored and analyzed based on characterization results such as mineral phase composition, micromorphology and thermogravimetry of water-washed residues under different chlorination conditions. Additionally, kinetic experiments were conducted at varying reaction temperatures and chlorine flow rates, revealing that the carbon-chlorination process is primarily controlled by chemical reactions.</div></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"89 ","pages":"Pages 47-58"},"PeriodicalIF":3.7,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923490","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01DOI: 10.1016/j.cjche.2025.08.016
Yujie Kang , Guangrun Yang , Jingxiao Wang , Zhongjie Shen , Jianliang Xu , Zhenghua Dai , Haifeng Liu
Regenerative catalytic oxidizers (RCO) are widely used to remove volatile organic compounds (VOCs) due to their energy-saving and stability. In this study, a multi-component catalytic reaction model was constructed to numerically investigate the reaction process of hydrocarbon-containing VOCs in RCO using computational fluid dynamics (CFD) simulation. To obtain the conversion characteristics of multi-component hydrocarbons, the effects of intake load, equivalence ratio, and the composition of multi-component hydrocarbons on the flow, heat transfer, and conversion rate of the reactor were analyzed. A feasibility study plan targeting the hard-to-convert components was also proposed. The results indicated that as the load increases, the conversion rates of the various components decrease, while the reaction rates increase. Moreover, increasing the flow velocity intensifies turbulence and enhances the collision frequency between the gas and the wall surfaces. This, in turn, amplifies the resistance effect of the porous medium. As the equivalence ratio of VOCs to oxygen increases, the oxygen-deficient condition leads to a decrease in the molecular weight of the hydrocarbons involved in the reaction. The reaction temperature also shows a downward trend. A comparative analysis of the catalytic combustion characteristics of multi-component VOCs and single-component gases reveals that adding ethane and propane can facilitate methane oxidation.
{"title":"Numerical simulation of multicomponent hydrocarbon flow and heat transfer in a regenerative catalytic oxidizer","authors":"Yujie Kang , Guangrun Yang , Jingxiao Wang , Zhongjie Shen , Jianliang Xu , Zhenghua Dai , Haifeng Liu","doi":"10.1016/j.cjche.2025.08.016","DOIUrl":"10.1016/j.cjche.2025.08.016","url":null,"abstract":"<div><div>Regenerative catalytic oxidizers (RCO) are widely used to remove volatile organic compounds (VOCs) due to their energy-saving and stability. In this study, a multi-component catalytic reaction model was constructed to numerically investigate the reaction process of hydrocarbon-containing VOCs in RCO using computational fluid dynamics (CFD) simulation. To obtain the conversion characteristics of multi-component hydrocarbons, the effects of intake load, equivalence ratio, and the composition of multi-component hydrocarbons on the flow, heat transfer, and conversion rate of the reactor were analyzed. A feasibility study plan targeting the hard-to-convert components was also proposed. The results indicated that as the load increases, the conversion rates of the various components decrease, while the reaction rates increase. Moreover, increasing the flow velocity intensifies turbulence and enhances the collision frequency between the gas and the wall surfaces. This, in turn, amplifies the resistance effect of the porous medium. As the equivalence ratio of VOCs to oxygen increases, the oxygen-deficient condition leads to a decrease in the molecular weight of the hydrocarbons involved in the reaction. The reaction temperature also shows a downward trend. A comparative analysis of the catalytic combustion characteristics of multi-component VOCs and single-component gases reveals that adding ethane and propane can facilitate methane oxidation.</div></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"89 ","pages":"Pages 145-156"},"PeriodicalIF":3.7,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923492","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01DOI: 10.1016/j.cjche.2025.08.020
Ziyun Zhang , Yanlin Zhang , Wenyu Shen , Dapeng Guo , Hongbo Wang , Duo Wang , Fang Zhou , Chao Yang
This article presents a new synergistic extraction system composed of Cyanex 272 (C272, bis(2,4,4-trimethylpentyl)phosphonic acid) and iso-octanol for Sc3+ separation. The proposed synergistic system possessed an Sc3+ extraction efficiency of 93.5% and a back-extraction efficiency of 82.7%, with selectivity coefficients of βSc/Fe = 459 and βSc/Al = 4241, which are considerably higher as compared to the current extraction systems. The extraction mechanism was studied and interpreted. The enhanced extraction efficiency is attributed to the increased hydrophobicity of the ternary complex, whereas the back-extraction efficiency can be ascribed to the attenuated stability of the complex. C272 and C272–iso-octanol systems also possess considerable surface activity, which is beneficial for the phase separation in solvent extraction. Based on the solvent extraction results, a preliminary study was conducted on polymer inclusion membranes (PIMs) using the binary system for Sc3+ separation to avoid the formation of the third phase, achieving an optimal initial flux of PIM of 6.71 × 10−4 mol·m−2·h−1. Our results provide valuable information on highly efficient Sc3+ separation, and the study on PIM extraction has shown a green alternative to solvent extraction.
{"title":"Highly enhanced scandium extraction and back-extraction efficiencies using a new C272–iso-octanol synergistic system","authors":"Ziyun Zhang , Yanlin Zhang , Wenyu Shen , Dapeng Guo , Hongbo Wang , Duo Wang , Fang Zhou , Chao Yang","doi":"10.1016/j.cjche.2025.08.020","DOIUrl":"10.1016/j.cjche.2025.08.020","url":null,"abstract":"<div><div>This article presents a new synergistic extraction system composed of Cyanex 272 (C272, bis(2,4,4-trimethylpentyl)phosphonic acid) and <em>iso</em>-octanol for Sc<sup>3+</sup> separation. The proposed synergistic system possessed an Sc<sup>3+</sup> extraction efficiency of 93.5% and a back-extraction efficiency of 82.7%, with selectivity coefficients of <em>β</em><sub>Sc/Fe</sub> = 459 and <em>β</em><sub>Sc/Al</sub> = 4241, which are considerably higher as compared to the current extraction systems. The extraction mechanism was studied and interpreted. The enhanced extraction efficiency is attributed to the increased hydrophobicity of the ternary complex, whereas the back-extraction efficiency can be ascribed to the attenuated stability of the complex. C272 and C272–<em>iso</em>-octanol systems also possess considerable surface activity, which is beneficial for the phase separation in solvent extraction. Based on the solvent extraction results, a preliminary study was conducted on polymer inclusion membranes (PIMs) using the binary system for Sc<sup>3+</sup> separation to avoid the formation of the third phase, achieving an optimal initial flux of PIM of 6.71 × 10<sup>−4</sup> mol·m<sup>−2</sup>·h<sup>−1</sup>. Our results provide valuable information on highly efficient Sc<sup>3+</sup> separation, and the study on PIM extraction has shown a green alternative to solvent extraction.</div></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"89 ","pages":"Pages 198-207"},"PeriodicalIF":3.7,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923495","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01DOI: 10.1016/j.cjche.2025.08.014
Houyuan Jia , Jiahui Wang , Chunyan Feng , Siyi Xu , Ruitong Gao , Hui Du
Pyrolysis technology has emerged as a promising method for converting waste polyurethane (WPU) from waste refrigerators into high-value chemicals. In this study, the copper (Cu)-assisted pyrolysis strategy was employed to enhance the thermal degradation efficiency and product quality of WPU. Kinetic analysis revealed that the activation energy () of the Cu-assisted pyrolysis was 136.64 kJ·mol−1 and Cu-assisted pyrolysis was controlled by the combined processes of diffusion, nucleation and phase boundary reactions. Comprehensive product analysis, including gas chromatography–mass spectrometry and thermogravimetric Fourier transform infrared spectroscopy–mass spectrometry suggested that Cu promoted the cleavage of urethane bonds and accelerated the decarboxylation of isocyanates, increasing the yields of aniline and ethanol at lower temperatures. Meanwhile, Cu effectively suppressed the formation of halogenated and heterocyclic compounds by promoting the cleavage of C–X (X = Cl, F) bonds through electron transfer interactions. Thus, the is decreased and the halogenated compounds is reduced. This work provides the theoretical basis for converting waste to high-valued products through co-pyrolysis techniques.
{"title":"Insight into the mechanism of copper on pyrolysis of waste polyurethane: Decrease the activation energy and reduce halogenated compounds","authors":"Houyuan Jia , Jiahui Wang , Chunyan Feng , Siyi Xu , Ruitong Gao , Hui Du","doi":"10.1016/j.cjche.2025.08.014","DOIUrl":"10.1016/j.cjche.2025.08.014","url":null,"abstract":"<div><div>Pyrolysis technology has emerged as a promising method for converting waste polyurethane (WPU) from waste refrigerators into high-value chemicals. In this study, the copper (Cu)-assisted pyrolysis strategy was employed to enhance the thermal degradation efficiency and product quality of WPU. Kinetic analysis revealed that the activation energy (<span><math><mrow><msub><mi>E</mi><mi>a</mi></msub></mrow></math></span>) of the Cu-assisted pyrolysis was 136.64 kJ·mol<sup>−1</sup> and Cu-assisted pyrolysis was controlled by the combined processes of diffusion, nucleation and phase boundary reactions. Comprehensive product analysis, including gas chromatography–mass spectrometry and thermogravimetric Fourier transform infrared spectroscopy–mass spectrometry suggested that Cu promoted the cleavage of urethane bonds and accelerated the decarboxylation of isocyanates, increasing the yields of aniline and ethanol at lower temperatures. Meanwhile, Cu effectively suppressed the formation of halogenated and heterocyclic compounds by promoting the cleavage of C–<em>X</em> (<em>X</em> = Cl, F) bonds through electron transfer interactions. Thus, the <span><math><mrow><msub><mi>E</mi><mi>a</mi></msub></mrow></math></span> is decreased and the halogenated compounds is reduced. This work provides the theoretical basis for converting waste to high-valued products through co-pyrolysis techniques.</div></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"89 ","pages":"Pages 324-333"},"PeriodicalIF":3.7,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923073","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01DOI: 10.1016/j.cjche.2025.09.002
Yue Wang , Wenxiu Li , Pengfei Wang , Jiayi Liu , Tao Zhang
Separation of 2-methylfuran (2-MF) and methanol (MeOH) azeotropes is a key challenge in biofuel production because of the efficiency and sustainability issues of conventional methods. In this study, ionic liquids (ILs) were introduced as green solvents for separation of 2-MF/MeOH through liquid–liquid equilibrium (LLE) experiment. Three ILs, namely 1-ethyl-3-methylimidazole dihydrogen phosphate ([EMIM][H2PO4]), 1-propyl-3-methylimidazole dihydrogen phosphate ([PMIM][H2PO4]) and 1-butyl-3-methylimidazole dihydrogen phosphate ([BMIM][H2PO4]), were screened out from 425 candidates using the conductor-like screening model for real solvents (COSMO-RS). Then, the ternary LLE data of 2-MF(1) + MeOH(2) + ILs(3) were determined at 30 °C and 101.32 kPa. Results confirmed [EMIM][H2PO4] as the best performer, achieving a selectivity of 343.86 and a distribution coefficient of 36.66 for MeOH—significantly higher than [PMIM][H2PO4] and [BMIM][H2PO4]. The accuracy of the LLE data was verified by Othmer–Tobias and Hand equations (R2 > 0.90). The non-random two liquid model was used to correlate the experimental data (RMSD<2%). Besides, the combination of electrostatic surfaces potential, independent gradient model based on Hirshfeld partition, mean square displacement and radial distribution functions revealed strong electrostatic interactions between [H2PO4]– and MeOH. Interaction energy analysis further emphasizes the mechanism of MeOH separation from a mixture of 2-MF and MeOH by ILs. This work provides a multiscale strategy for the separation of 2-MF and MeOH azeotropes, highlighting the potential of ILs to improve biofuel purification while reducing energy and environmental costs.
{"title":"Ionic liquids screened by COSMO-RS for phase equilibrium separation of 2-methylfuran and methanol: Thermodynamic and mechanistic analysis","authors":"Yue Wang , Wenxiu Li , Pengfei Wang , Jiayi Liu , Tao Zhang","doi":"10.1016/j.cjche.2025.09.002","DOIUrl":"10.1016/j.cjche.2025.09.002","url":null,"abstract":"<div><div>Separation of 2-methylfuran (2-MF) and methanol (MeOH) azeotropes is a key challenge in biofuel production because of the efficiency and sustainability issues of conventional methods. In this study, ionic liquids (ILs) were introduced as green solvents for separation of 2-MF/MeOH through liquid–liquid equilibrium (LLE) experiment. Three ILs, namely 1-ethyl-3-methylimidazole dihydrogen phosphate ([EMIM][H<sub>2</sub>PO<sub>4</sub>]), 1-propyl-3-methylimidazole dihydrogen phosphate ([PMIM][H<sub>2</sub>PO<sub>4</sub>]) and 1-butyl-3-methylimidazole dihydrogen phosphate ([BMIM][H<sub>2</sub>PO<sub>4</sub>]), were screened out from 425 candidates using the conductor-like screening model for real solvents (COSMO-RS). Then, the ternary LLE data of 2-MF(1) + MeOH(2) + ILs(3) were determined at 30 °C and 101.32 kPa. Results confirmed [EMIM][H<sub>2</sub>PO<sub>4</sub>] as the best performer, achieving a selectivity of 343.86 and a distribution coefficient of 36.66 for MeOH—significantly higher than [PMIM][H<sub>2</sub>PO<sub>4</sub>] and [BMIM][H<sub>2</sub>PO<sub>4</sub>]. The accuracy of the LLE data was verified by Othmer–Tobias and Hand equations (<em>R</em><sup>2</sup> > 0.90). The non-random two liquid model was used to correlate the experimental data (RMSD<2%). Besides, the combination of electrostatic surfaces potential, independent gradient model based on Hirshfeld partition, mean square displacement and radial distribution functions revealed strong electrostatic interactions between [H<sub>2</sub>PO<sub>4</sub>]<sup>–</sup> and MeOH. Interaction energy analysis further emphasizes the mechanism of MeOH separation from a mixture of 2-MF and MeOH by ILs. This work provides a multiscale strategy for the separation of 2-MF and MeOH azeotropes, highlighting the potential of ILs to improve biofuel purification while reducing energy and environmental costs.</div></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"89 ","pages":"Pages 59-69"},"PeriodicalIF":3.7,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923491","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01DOI: 10.1016/j.cjche.2025.06.032
Gang Yue , Yu Liu , Yonghua Qin , Zongming Tian , Xuqiang Guo
With the development of hydrate technology, more and more applications have been appeared in many areas. However, hydrate additive is always one research hotspot, it has attracted more and more attention. The influence of two biosurfactants on CO2 hydrate formation process were investigated. Through the investigation of experiment research, rhamnolipid and sophorolipid had the promotion effect on CO2 hydrate formation kinetics. Hydrate gas storage reached the maximum value 32.01 (volume ratio) and conversion ratio of water to hydrate was 19.42% when sophorolipid concentration was 0.05% (mass). Hydrate gas storage capacity reached the maximum value 31.22 (volume ratio) and conversion ratio of water to hydrate was 18.94% when rhamnolipid concentration was 0.05% (mass). Through the comparison of gas storage capacity and hydrate formation rate, sophorolipid had stronger promotion effect on CO2 hydrate formation kinetics than rhamnolipid. It increased the depth of gas hydration reaction. CO2 hydrate formation gas was carried out under the condition of constant temperature and volume. Hydration number was considered in the hydrate calculation process. Combined with hydrate formation kinetic theory of Chen–Guo model, the hydrated gas volume was compared with remaining volume of reactor. This model could calculate the change of CO2 hydrate gas storage capacity over time. The calculated values of gas storage was in good agreement with experimental values. So this study has the better guiding function for relevant hydrate technology application.
{"title":"Experimental investigation of biosurfactants on carbon dioxide hydrate formation","authors":"Gang Yue , Yu Liu , Yonghua Qin , Zongming Tian , Xuqiang Guo","doi":"10.1016/j.cjche.2025.06.032","DOIUrl":"10.1016/j.cjche.2025.06.032","url":null,"abstract":"<div><div>With the development of hydrate technology, more and more applications have been appeared in many areas. However, hydrate additive is always one research hotspot, it has attracted more and more attention. The influence of two biosurfactants on CO<sub>2</sub> hydrate formation process were investigated. Through the investigation of experiment research, rhamnolipid and sophorolipid had the promotion effect on CO<sub>2</sub> hydrate formation kinetics. Hydrate gas storage reached the maximum value 32.01 (volume ratio) and conversion ratio of water to hydrate was 19.42% when sophorolipid concentration was 0.05% (mass). Hydrate gas storage capacity reached the maximum value 31.22 (volume ratio) and conversion ratio of water to hydrate was 18.94% when rhamnolipid concentration was 0.05% (mass). Through the comparison of gas storage capacity and hydrate formation rate, sophorolipid had stronger promotion effect on CO<sub>2</sub> hydrate formation kinetics than rhamnolipid. It increased the depth of gas hydration reaction. CO<sub>2</sub> hydrate formation gas was carried out under the condition of constant temperature and volume. Hydration number was considered in the hydrate calculation process. Combined with hydrate formation kinetic theory of Chen–Guo model, the hydrated gas volume was compared with remaining volume of reactor. This model could calculate the change of CO<sub>2</sub> hydrate gas storage capacity over time. The calculated values of gas storage was in good agreement with experimental values. So this study has the better guiding function for relevant hydrate technology application.</div></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"89 ","pages":"Pages 230-239"},"PeriodicalIF":3.7,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923430","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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