Jiawei Lu, Sinan Chen, Xiangyi Du, Yun Shang, Jason B. Love, Mingzhang Lin
{"title":"Sequential separation and recovery of Li, Mn, Co, and Ni from spent lithium-ion batteries using integrated solvent extraction and precipitation","authors":"Jiawei Lu, Sinan Chen, Xiangyi Du, Yun Shang, Jason B. Love, Mingzhang Lin","doi":"10.1016/j.ces.2025.122703","DOIUrl":"https://doi.org/10.1016/j.ces.2025.122703","url":null,"abstract":"The growing demand for lithium and critical elements in lithium-ion battery (LIB) production highlights the urgent need for recycling to support low-carbon transport and energy storage. Here, we present an integrated hydrometallurgical process combining optimized acid leaching with a multi-stage separation cascade, achieving > 98 % recovery of Li, Co, Mn, and Ni from spent LIB cathodes. Almost quantitative leaching of Li, Co, Mn and Ni from LIB powder was achieved utilizing 3.0 M H<sub>2</sub>SO<sub>4</sub> with 10 vol% H<sub>2</sub>O<sub>2</sub> at 85℃ for 1 h. Through precise control of environmental factors such as pH, extractant concentrations and O:A ratios, the process achieves exceptional separation efficiency for all metals in LIBs. The separation strategy employs: (i) a novel Primene JM-T/Cyanex 272 synergistic system that selectively extracts > 90 % of Co/Mn/Ni as M(L)<sub>2</sub>·2RNH<sub>3</sub><sup>+</sup>SO<sub>4</sub><sup>2−</sup> (M = Co, Mn, Ni) complexes while leaving Li in raffinate; (ii) P204 extractant exhibiting exceptional Mn selectivity from Co/Ni (>99 % Mn extraction), with slope analysis confirming Mn(HL<sub>2</sub>)<sub>2</sub> as the dominant species; and (iii) Cyanex 272 achieving > 98 % Co extraction (as Co(HL<sub>2</sub>)<sub>2</sub>) with minimal Ni co-extraction (<10 %). Besides, XPS, XRD, SEM-EDS analysis confirmed the achievement of high-purity (>98 %) precipitates of Li<sub>2</sub>CO<sub>3</sub>, MnCO<sub>3</sub>, Co(OH)<sub>2</sub>, and NiCO<sub>3</sub>. Futhermore, all extractants exhibit excellent reusability over 10 cycles. Thus, this study presents a lithium-first recovery strategy, with sequential separation and extraction of Mn, Co, and Ni, demonstrating both process efficiency and commercial potential for LIB recycling.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"64 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145183299","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Efficient dye-containing wastewater treatment: a more effective flocculant structure and flocculation mechanism","authors":"Wei Wu , Xiaowei Jiang , Junjie Qi, Chunli Li, Xingjiang Wu, Jing Fang, Hao Li","doi":"10.1016/j.ces.2025.122706","DOIUrl":"10.1016/j.ces.2025.122706","url":null,"abstract":"<div><div>Dye-containing wastewater (DCW) poses significant treatment challenges due to the high solubility of organic dyes and the limitations of conventional flocculants, including high dosage requirements and residual chemical pollution. This study introduces an octopus-like biomass-based flocculant (OBF) with a molecularly designed, multi-branched polymer architecture for ultra-efficient remediation of DCW. The innovative design of OBF, featuring cationic “tentacles” and a lignin-based “head,” enables synergistic interactions that achieve >99 % removal of reactive, acidic, and direct dyes at 60–80 % lower dosages than conventional coagulants (e.g., PAC, FeCl<sub>3</sub>). In real DCW, OBF consistently outperforms conventional coagulants, meeting stringent water quality standards in a single step. Costing only 0.90 USD per ton, OBF offers a sustainable and cost-effective solution. The synergistic interaction between cationic “tentacles” and lignin-based “head” enhances its affinity for soluble dyes, while weak interaction forces from the lignin core promote efficient mass transfer. This dual mechanism significantly improves dye separation and sludge dewatering, reducing sludge water content. This work presents a sustainable, scalable, and high-performance approach to DCW treatment, advancing chemical engineering through innovative molecular design.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"321 ","pages":"Article 122706"},"PeriodicalIF":4.3,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145183271","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Mohammed S. Alhajeri, Fahim Abdullah, Panagiotis D. Christofides
{"title":"Control Lyapunov barrier function-based predictive control of nonlinear systems using physics-informed recurrent neural networks","authors":"Mohammed S. Alhajeri, Fahim Abdullah, Panagiotis D. Christofides","doi":"10.1016/j.ces.2025.122695","DOIUrl":"https://doi.org/10.1016/j.ces.2025.122695","url":null,"abstract":"Control Lyapunov-barrier functions (CLBF) have been effectively employed in model predictive control (MPC) to ensure both closed-loop stability and operational safety in input-constrained nonlinear systems. In this work, we propose a novel CLBF-MPC framework that leverages physics-informed partially-connected recurrent neural network (PCRNN) models to enhance prediction accuracy by incorporating a priori process structural knowledge. The PCRNN architecture, designed based on known process interconnections, enables improved approximation of nonlinear dynamics which, when incorporated into a CLBF-MPC, allows for improved process operational safety by avoidance of unsafe regions in the state-space that would normally be encountered under regular MPC operation. The effectiveness of the proposed PCRNN-based CLBF-MPC is demonstrated through application to a chemical process example, where it achieves superior predictive performance and successfully maintains system safety by fully avoiding the bounded unsafe region, unlike the fully-connected black-box RNN model when incorporated into the same CLBF-MPC.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"4 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145182965","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Xin-xiao Lu , Guo-yu Shi , Shuo Wang , Guan Wang , Long He , Rui-nan Zhang
{"title":"Investigation of immersion-induced coal pore evolution effect on oxygen affinity and thermodynamic characteristic temperature","authors":"Xin-xiao Lu , Guo-yu Shi , Shuo Wang , Guan Wang , Long He , Rui-nan Zhang","doi":"10.1016/j.ces.2025.122704","DOIUrl":"10.1016/j.ces.2025.122704","url":null,"abstract":"<div><div>The immersion-induced pore restructuring and oxidation activity reinforced are critical drivers of coal spontaneous combustion. This study combines the multiple instrumental tests and molecular simulations to propose the immersion long-flame coal chain oxidation promotion mechanism. It reveals the correlated characteristics among the pore expansion, oxygen affinity enhancement, and intensified spontaneous combustion tendency. Those contribute to understanding the intrinsic facilitation patterns of the immersion coal spontaneous combustion. The water immersion transforms the smooth surface into a rough surface with pronounced cracks. It raises the specific surface area, total pore volume, and average pore diameter by 38.0 %, 32.1 %, and 8.0 %. The immersion coal exhibits the decreased micropore volume alongside the increased mesopore and macropore volume that provides more favorable pathways for O<sub>2</sub> adsorption. The O<sub>2</sub> concentration ratio in the coal-occupied region rises from 64.0 % to 72.4 % and its diffusion coefficient drops by 18.5 % that boosts the O<sub>2</sub> accumulation and oxidative reactivity in the immersion coal. The ignition temperature drops by 13.00 °C and the residual mass reduction declines by 5.03 % which demonstrates the increased self-ignition tendency. This study underpins a vital practical strategy for managing the immersion coal spontaneous combustion.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"320 ","pages":"Article 122704"},"PeriodicalIF":4.3,"publicationDate":"2025-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145182964","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Alleviating anti-site defects and Jahn-Teller effects in Na4Fe1.5Mn1.5(PO4)2(P2O7) for high-power and long-life Na-ion batteries","authors":"Shuting Wen , Linlin Zhou , Ling Chen , Yaoguo Fang , Qian Cheng , Haifeng Yu , Hao Jiang","doi":"10.1016/j.ces.2025.122673","DOIUrl":"10.1016/j.ces.2025.122673","url":null,"abstract":"<div><div>High-safety and low-cost Na<sub>4</sub>Fe<sub>1.5</sub>Mn<sub>1.5</sub>(PO<sub>4</sub>)<sub>2</sub>(P<sub>2</sub>O<sub>7</sub>) (NFMPP) is a highly promising cathode for Na-ion batteries (SIBs), offering a higher energy density than typical NFPP. However, its performance is hindered by Na/Mn anti-site defects and Jahn-Teller (J-T) distortion, resulting in voltage hysteresis and sluggish Na-ion diffusion kinetics. Herein, we demonstrate a high-rate and long-life NFMPP cathode by synergistically optimizing the initial molar ratio of Na-ion to transition metal (Na/TM) and vanadium (V) doping. The Na/Mn anti-site defects have been greatly alleviated from 5.9 % to 2.2 %, effectively suppressing the voltage hysteresis of Mn<sup>2+</sup>/Mn<sup>3+</sup> redox plateau. Meantime, the electron-rich V doping with strong V-O bonds (541 kJ/mol) exhibits strong interaction with Mn, significantly reducing the effect of J-T distortion on Na-ion diffusion. As a consequence, the optimized NFMPP cathode delivers a superior initial charge capacity of 115.1 mAh/g at 0.1C and achieves a high reversible energy density of 334 Wh/kg, surpassing many reported phosphate-based cathodes. It also exhibits exceptional cycling stability, retaining 94.1 % of its capacity after 500 cycles, making it a highly competitive candidate for next-generation SIBs.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"320 ","pages":"Article 122673"},"PeriodicalIF":4.3,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145153899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Bo Shi, Qinghua Lei, Dan Wang, Yuan Pu, Jie-Xin Wang, Xiao-Fei Zeng, Jian-Feng Chen
{"title":"Synthesis of highly spherical calcium carbonate nanoparticles using air nanobubbles as additives","authors":"Bo Shi, Qinghua Lei, Dan Wang, Yuan Pu, Jie-Xin Wang, Xiao-Fei Zeng, Jian-Feng Chen","doi":"10.1016/j.ces.2025.122691","DOIUrl":"10.1016/j.ces.2025.122691","url":null,"abstract":"<div><div>Ultrasamll nanoparticles that simultaneously exhibit narrow size distribution and high circularity are key to enabling multifunctional applications in optoelectronic systems, integrated circuits and robots. Calcium carbonate (CaCO<sub>3</sub>) nanoparticles with various shapes and sizes have found applications in both science and technology, while controlled synthetic approaches toward nanoparticles with high circularity remain challenging. Herein, we report the synthesis of spherical CaCO<sub>3</sub> nanoparticles using air nanobubbles as additives in reactive precipitation. Air nanobubbles (≈100 nm, stable > 5 days) were generated via a rotating packed bed. During precipitation, these nanobubbles acted as immobile impurities, directing crystal growth. This yielded spherical CaCO<sub>3</sub> nanoparticles (6.89 ± 0.75 nm in average) with calcite structure and exceptional circularity (0.97 in maximum). In situ liquid-phase TEM revealed the nanobubbles’ role in inducing anomalous growth, providing deep insight into spherical nanoparticle synthesis for diverse applications.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"320 ","pages":"Article 122691"},"PeriodicalIF":4.3,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154053","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Tophet Wongladprom, Qi Li, Tianyu Guo, Hui Wu, Jie Li, Gang Wang, Chunshan Li
{"title":"Ammonization-treated CuMo catalyst for efficient and selective CO2 hydrogenation to methanol","authors":"Tophet Wongladprom, Qi Li, Tianyu Guo, Hui Wu, Jie Li, Gang Wang, Chunshan Li","doi":"10.1016/j.ces.2025.122699","DOIUrl":"https://doi.org/10.1016/j.ces.2025.122699","url":null,"abstract":"A highly effective catalyst is desired for CO<sub>2</sub> selective hydrogenation to methanol due to the kinetic limitation of this process, considering the heavy impact of CO<sub>2</sub> emission on global environment. Herein, a type of ammonization-treated CuMo catalyst was developed for CO<sub>2</sub>-to-methanol hydrogenation, which contains MoN and Mo<sub>2</sub>N species. The effect of catalyst preparation conditions on the physicochemical properties of the resulting sample was systematically investigated using multiple characterization techniques, including physical N<sub>2</sub> adsorption and desorption isotherms, XRD, HRTEM, XPS, Cu Auger spectra, H<sub>2</sub>-TPR and CO<sub>2</sub>-TPD. Structure-activity relationships analysis revealed that the proportion of Cu<sup>0</sup> and Mo<sup>δ+</sup> (1 < δ < 4) in the catalyst is linearly correlated to the CO<sub>2</sub> transformative rate and methanol selectivity, respectively, which is considered to show synergistic effect on methanol production. Consequentially, the methanol production could reach up to 177.2 mg/g<sub>cat</sub>/h with a selectivity of 95.7 % at 230 °C and 4 MPa. In addition, the catalytic mechanism exploration employing <em>in situ</em> IR indicated the CO<sub>2</sub> hydrogenation towards methanol follows the formate route, and the Mo<sup>δ+</sup> species facilitated the stabilization of CO<sub>2</sub>-derived reactive intermediates on the catalyst surface. Additionally, kinetic studies reveal methanol formation is primarily limited by CO<sub>2</sub> adsorption/activation rather than H<sub>2</sub> dissociation.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"52 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154056","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Guangyuan Feng, Zhengxin Long, Tingting Yu, Jun Chen, Jiangbo Xi, Wenbin Chen, Zhengwu Bai
{"title":"Ag nanoparticles decorated composite assembly for catalytic antibiotics degradation in a fixed-bed reactor","authors":"Guangyuan Feng, Zhengxin Long, Tingting Yu, Jun Chen, Jiangbo Xi, Wenbin Chen, Zhengwu Bai","doi":"10.1016/j.ces.2025.122690","DOIUrl":"10.1016/j.ces.2025.122690","url":null,"abstract":"<div><div>The excessive release of antibiotics into the environment poses significant threats to both ecosystem stability and human health. Although persulfate-based advanced oxidation processes show promise for effective antibiotic degradation, their practical implementation faces several challenges, including metal leaching, long-term durability, and high oxidant consumption. This work presents the fabrication of a composite assembly with Ag nanoparticles decorated on reduced graphene oxide-polyurethane foam (Ag/PUF@RGO) via a facile, reductant-free hydrothermal method. The as-synthesized Ag/PUF@RGO catalyst features a three-dimensional, porous, and resilient framework, well-dispersed metallic Ag nanoparticles (average size: 6.1 nm) decoration. When utilized as a structured catalyst and integrated into a fixed-bed reactor, the catalytic system achieved exceptional efficiency for antibiotics and organic dyes degradation via peroxymonosulfate activation under continuous-flow operation. This system also exhibits broad pH adaptability (pH 3–11), favorable anions tolerance, satisfied long-term stability (60 h), and good substrate generality (three antibiotics and four organic dyes). Mechanistic studies reveals that hydroxyl radical is the dominant active specie in the catalytic TC degradation process. The synergistic integration of the active Ag nanoparticles, adsorptive graphene RGO sheets, and resilient PUF substrate in Ag/PUF@RGO composite assembly catalyst with the fixed-bed configuration overcomes mass transfer limitations, minimizes oxidant usage, and prevents secondary pollution, offering a durable and sustainable strategy for water purification.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"320 ","pages":"Article 122690"},"PeriodicalIF":4.3,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154052","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Gizem Ersavas Isitman, Daulet Izbassarov, Parsa Tamadonfar, Riikka L. Puurunen, Ville Vuorinen
{"title":"Modeling Thermal Effects in Atomic Layer Deposition for Trench-Shaped Structures","authors":"Gizem Ersavas Isitman, Daulet Izbassarov, Parsa Tamadonfar, Riikka L. Puurunen, Ville Vuorinen","doi":"10.1016/j.ces.2025.122683","DOIUrl":"https://doi.org/10.1016/j.ces.2025.122683","url":null,"abstract":"An atomic layer deposition (ALD) simulation approach is presented for transient diffusion of heat and mass at low Knudsen numbers (<span><span style=\"\"></span><span style=\"font-size: 90%; display: inline-block;\" tabindex=\"0\"><svg focusable=\"false\" height=\"1.971ex\" role=\"img\" style=\"vertical-align: -0.235ex;\" viewbox=\"0 -747.2 4103.6 848.5\" width=\"9.531ex\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"><g fill=\"currentColor\" stroke=\"currentColor\" stroke-width=\"0\" transform=\"matrix(1 0 0 -1 0 0)\"><g is=\"true\"><g is=\"true\"><use xlink:href=\"#MJMATHI-4B\"></use></g><g is=\"true\" transform=\"translate(889,0)\"><use xlink:href=\"#MJMATHI-6E\"></use></g><g is=\"true\" transform=\"translate(1767,0)\"><use xlink:href=\"#MJMAIN-3C\"></use></g><g is=\"true\" transform=\"translate(2824,0)\"><use xlink:href=\"#MJMAIN-30\"></use><use x=\"500\" xlink:href=\"#MJMAIN-2E\" y=\"0\"></use><use x=\"779\" xlink:href=\"#MJMAIN-31\" y=\"0\"></use></g></g></g></svg></span><script type=\"math/mml\"><math><mrow is=\"true\"><mi is=\"true\">K</mi><mi is=\"true\">n</mi><mo linebreak=\"goodbreak\" is=\"true\"><</mo><mn is=\"true\">0.1</mn></mrow></math></script></span>), focusing on thermal effects in trench-shaped structures. Two boundary conditions (BCs) are analyzed: the ‘thin wall’ BC incorporates exothermic reactions with a derived wall heat flux term, and the ‘thick wall’ BC maintains constant wall temperature ranging between 500 K and 800 K. For both BCs, we examine aspect ratios from 1 to 100. The chosen BC significantly impacts reaction kinetics/peak temperatures, with local temperature variations up to 200 K under ‘thin wall’ conditions. The coating time ratio between ‘thin wall’ and ‘thick wall’ ranges from 0.9 to 1.7. Two ‘universal’ functional forms are proposed to explain how surface coverage depends on time and how coating time relates to aspect ratio and diffusion timescale. Results emphasize the crucial role of temperature distribution in ALD, impacting growth per cycle, reactant decomposition/desorption, and potential substrate damage.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"22 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154051","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Qianqian Yin , Yuanhe Gao , Ruikun Wang , Xiaoxun Zhu , Xiaoxia Gao , Zhenghui Zhao , Jianqiang Li , Kai Ma
{"title":"Influence of Fe-N co-doping on biochar on the adsorption of CO2","authors":"Qianqian Yin , Yuanhe Gao , Ruikun Wang , Xiaoxun Zhu , Xiaoxia Gao , Zhenghui Zhao , Jianqiang Li , Kai Ma","doi":"10.1016/j.ces.2025.122702","DOIUrl":"10.1016/j.ces.2025.122702","url":null,"abstract":"<div><div>Carbonaceous materials have been widely studied as CO<sub>2</sub> adsorbents in recent years. Fe/N doping can enhance the surface interactions between carbon materials and pollutants. In this study, the influence of Fe-N co-doping on biochar on the adsorption of CO<sub>2</sub> was investigated in experimental and theoretical. The results of characterization revealed that Fe-N co-doping altered the pore structure and the aromaticity of the carbon material. Additionally, the introduction of nitrogen promoted the dispersion and anchoring of iron on the carbon surface. Fe-N co-doped biochar exhibited a maximum CO<sub>2</sub> adsorption capacity of 3.58 mmol/g (1 bar, 298 K). Theoretical calculations indicated that Fe-N co-doping facilitated electron transfer between the carbon substrate and CO<sub>2</sub>, enhanced π–π stacking interactions, and strengthened the Lewis acid-base interactions between the substrate and CO<sub>2</sub>. Among all the adsorption sites, Fe site on the Fe-N-doped substrate demonstrated the highest adsorption energy for CO<sub>2</sub> (−58 kJ/mol). Therefore, the Fe-N co-doping significantly enhanced the CO<sub>2</sub> adsorption capacity of carbon materials by 16.23 % compared with DBC, offering valuable insights for the development of novel and efficient carbon-based materials for CO<sub>2</sub> capture.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"320 ","pages":"Article 122702"},"PeriodicalIF":4.3,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154054","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}