{"title":"Synthesis and Application of Sulfonated Polystyrene as an Efficient Desiccant for Finned Tube Heat Exchangers","authors":"Baopu Ran, Naiwang Liu, Li Shi, Xuan Meng","doi":"10.1021/acs.iecr.4c03219","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03219","url":null,"abstract":"This paper describes the preparation of microporous, small particle-sized sulfonated polystyrene via emulsion polymerization, using concentrated sulfuric acid as the sulfonating agent, and its application as a dehumidifying desiccant in air conditioning fresh air systems. The polystyrene synthesized through emulsion polymerization has an average particle size of 30 μm, and the degree of sulfonation reaches 37.5% under optimal conditions. Structural and physicochemical characterization results indicate that the sulfonated polystyrene exhibits strong hydrophilicity, high mechanical strength, excellent thermal stability, and acid–base resistance. Adsorption tests show that the sulfonated polystyrene has 50% higher adsorption capacity compared to commercial silica gel and nearly three times that of 3A zeolite. A thick, uniform 150 μm desiccant coating was successfully prepared on a finned tube heat exchanger using an impregnation method, maintaining stable adsorption performance after 50 regeneration cycles. This study provides an energy-efficient, high-performance, and stable water-adsorbing material for air conditioning fresh air systems.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"34 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143030709","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}
{"title":"Synthesis and Application of Sulfonated Polystyrene as an Efficient Desiccant for Finned Tube Heat Exchangers","authors":"Baopu Ran, Naiwang Liu, Li Shi and Xuan Meng*, ","doi":"10.1021/acs.iecr.4c0321910.1021/acs.iecr.4c03219","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03219https://doi.org/10.1021/acs.iecr.4c03219","url":null,"abstract":"<p >This paper describes the preparation of microporous, small particle-sized sulfonated polystyrene via emulsion polymerization, using concentrated sulfuric acid as the sulfonating agent, and its application as a dehumidifying desiccant in air conditioning fresh air systems. The polystyrene synthesized through emulsion polymerization has an average particle size of 30 μm, and the degree of sulfonation reaches 37.5% under optimal conditions. Structural and physicochemical characterization results indicate that the sulfonated polystyrene exhibits strong hydrophilicity, high mechanical strength, excellent thermal stability, and acid–base resistance. Adsorption tests show that the sulfonated polystyrene has 50% higher adsorption capacity compared to commercial silica gel and nearly three times that of 3A zeolite. A thick, uniform 150 μm desiccant coating was successfully prepared on a finned tube heat exchanger using an impregnation method, maintaining stable adsorption performance after 50 regeneration cycles. This study provides an energy-efficient, high-performance, and stable water-adsorbing material for air conditioning fresh air systems.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 5","pages":"3034–3044 3034–3044"},"PeriodicalIF":3.8,"publicationDate":"2025-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143126968","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}
Yu-min Li*, Xiao-wen Tian, Kang-jie Lou, Fei-yu Liu, Guang-quan Wang and Jian-bing Ji,
{"title":"Effect of Magnetic Field on Rotating Packed Bed Distillation","authors":"Yu-min Li*, Xiao-wen Tian, Kang-jie Lou, Fei-yu Liu, Guang-quan Wang and Jian-bing Ji, ","doi":"10.1021/acs.iecr.4c0414910.1021/acs.iecr.4c04149","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04149https://doi.org/10.1021/acs.iecr.4c04149","url":null,"abstract":"<p >Distillation may be enhanced by an external magnetic field. A liquid mixture of ethanol in water was completely magnetized by permanent magnets with an induction intensity of 0.8 T, and both magnetized and nonmagnetized ethanol–water was used for total reflux distillation in a concentric ring rotating bed (CRRB) that served as a rotating packed bed (RPB). Results showed that the magnetized ethanol–water could significantly and hardly raise the separation efficiencies of the CRRB rotor with malposition and contraposition of holes on adjacent rings, respectively, compared to the nonmagnetized ethanol–water. This demonstrated that the structure of the rotor had a key influence on an increase in distillation separation efficiencies if a magnetized liquid mixture was used. And the gas pressure drop across the CRRB in the distillation also changed with the magnetized ethanol–water, compared to that with the nonmagnetized ethanol–water. In addition, after magnetization, the distillation separation efficiency of the CRRB increased significantly higher than that of the conventional packed column, which meant the high gravity in the CRRB augmented the intensified effect of magnetic field on distillation. Applying a magnetic field for RPB distillation is a novel method of distillation intensification, displaying good application prospects.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 5","pages":"3090–3098 3090–3098"},"PeriodicalIF":3.8,"publicationDate":"2025-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143126967","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}
Sen Wang, Meng Wen, Shen-Hui Li, Wei-Ming Liu, Li-Hao Xu, Heng Mao and Zhi-Ping Zhao*,
{"title":"Ligand Asymmetry and Low-Cost Strategy of Cr-Dicarboxylate Frameworks for Highly Efficient Esterification of Levulinic Acid","authors":"Sen Wang, Meng Wen, Shen-Hui Li, Wei-Ming Liu, Li-Hao Xu, Heng Mao and Zhi-Ping Zhao*, ","doi":"10.1021/acs.iecr.4c0392310.1021/acs.iecr.4c03923","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03923https://doi.org/10.1021/acs.iecr.4c03923","url":null,"abstract":"<p >A ligand asymmetry and low-cost strategy was proposed based on structural correlation analysis and cost consideration for constructing novel metal–organic frameworks (MOFs) adapted to catalyze esterification of biomass-derived levulinic acid to produce levulinate ester biofuels. The symmetry of the two carboxyl groups in monosodium 2-sulfoterephthalate (STPA), the ligand of MIL-101-SO<sub>3</sub>H, was appropriately reduced, and monosodium 5-sulfoisophthalate (SIPA) with a cost of 1% of STPA was selected as the targeted asymmetric ligand. A novel Cr-SIPA MOF synthesized using SIPA ligands and chromium ions, exhibited a 65% higher turnover frequency value than MIL-101-SO<sub>3</sub>H while maintaining the same 100% ethyl levulinate selectivity as MIL-101-SO<sub>3</sub>H. Both Lewis and Bro̷nsted acids contributed to the catalytic activity in the esterification of levulinic acid and ethanol, with Bro̷nsted acid contributing significantly greater activity than Lewis acid. The superior catalytic performance of Cr-SIPA compared to MIL-101-SO<sub>3</sub>H is attributed to its high Bro̷nsted acid density and its bundle-assembled ordered array structure. This research provides a new approach to constructing efficient MOFs for heterogeneous catalysis.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 5","pages":"2647–2664 2647–2664"},"PeriodicalIF":3.8,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143126884","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}
{"title":"Bimetallic Metal–Organic Framework Featuring Nitrogen/Oxygen Sites for Superior Methane/Nitrogen Adsorption Separation","authors":"Zhijie Zhou, Yanting Gao, Wei Xia, Wenbo Shi, Yizhou Liu, Fang Zheng, Zhiguo Zhang, Qiwei Yang, Qilong Ren, Zongbi Bao","doi":"10.1021/acs.iecr.4c04219","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04219","url":null,"abstract":"The development of advanced adsorbents for methane (CH<sub>4</sub>) and nitrogen (N<sub>2</sub>) separation is critical for the efficient utilization of coal-bed methane (CBM), which is a key alternative energy resource. Herein, we report a bimetallic copper–indium-based metal–organic framework (MOF), CuIn(3-ain)<sub>4</sub>, featuring high-density nitrogen and oxygen sites distributed along its pore surface. These negatively charged atom sites, derived from CuN<sub>4</sub> and InO<sub>8</sub> clusters, form multiple hydrogen-bonding interactions with CH<sub>4</sub>, significantly enhancing its adsorption affinity. CuIn(3-ain)<sub>4</sub> demonstrates a high CH<sub>4</sub> uptake of 1.56 mmol g<sup>–1</sup> and excellent CH<sub>4</sub>/N<sub>2</sub> selectivity under ambient conditions, outperforming many reported materials. Dynamic breakthrough experiments confirm that over 90% purity methane can be obtained in a single adsorption–desorption cycle. Grand Canonical Monte Carlo (GCMC) simulations and density functional theory (DFT) calculations reveal that the nitrogen and oxygen sites play a crucial role in selectively recognizing CH<sub>4</sub> over N<sub>2</sub>, leading to a superior separation efficiency. Moreover, the material exhibits excellent cyclic stability and scalability, making CuIn(3-ain)<sub>4</sub> a promising candidate for practical CH<sub>4</sub>/N<sub>2</sub> separation in CBM purification. This study provides valuable insights into the design of MOFs for challenging gas separations, emphasizing the role of polar sites in facilitating selective adsorption.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"58 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143030711","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}
Mahdi Mohajeri, Shachi Shanbhag, Eleftherios Trasias, Farzad Mousazadeh, Wiebren de Jong, Sohan A. Phadke
{"title":"Valorization of Hydrogen Peroxide for Sodium Percarbonate and Hydrogen Coproduction via Alkaline Water Electrolysis: Conceptual Process Design and Techno-Economic Evaluation","authors":"Mahdi Mohajeri, Shachi Shanbhag, Eleftherios Trasias, Farzad Mousazadeh, Wiebren de Jong, Sohan A. Phadke","doi":"10.1021/acs.iecr.4c03408","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03408","url":null,"abstract":"The recent interest in the production of green hydrogen through water electrolysis is hampered by its high cost when compared to steam methane reforming. To overcome this disadvantage, some studies explore replacing oxygen production with hydrogen peroxide at the anode, which has a higher value. Existing electrocatalysis research primarily focuses on hydrogen peroxide synthesis, neglecting process design and separation. Additionally, hydrogen peroxide’s thermodynamic instability in alkaline conditions and the existence of other ions make the separation difficult. This paper proposes a novel concept for the paired water electrolysis process that can be used to improve green hydrogen production economics through valuable chemical coproductions. Valorizing hydrogen peroxide to sodium percarbonate as the final product was chosen to address hydrogen peroxide separation challenges. An electrolyzer stack of 2 MW was chosen, incorporating a recirculating structure, and a boron-doped diamond anode to enhance the hydrogen peroxide production as the base case. According to the techno-economic analysis, for a 2 MW electrolyzer stack, capital expenditure was calculated as 64.5 M€, operational expenses as 21.6 M€, and revenue was calculated as 2.5 M€, resulting in a negative cash flow of −19.1 M€. Results revealed that the process can be profitable (breakeven point) at a capacity of approximately 308 electrolyzer stacks, which is 616 MW in capacity. A sensitivity analysis was conducted to determine how cost drivers including electricity price, anode price, Faradaic efficiency, price of the products and tax subsidy affect the breakeven point. A breakeven point of 60 electrolyzer stacks (120 MW) was found with a 100% increase in the sodium percarbonate sale price. In comparison, a theoretical 100% Faradaic efficiency in the anode material would result in a breakeven point of 38 electrolyzer stacks (76 MW). Even a more realistic 75% Faradaic efficiency leads to a breakeven plant size of 75 stacks (150 MW). Further, multiple two-parameter sensitivity analyses were conducted to assess the relations between Faradaic efficiency, sodium percarbonate sale price and anode material price. For instance, if sodium percarbonate price increases by 100% and Faradaic efficiency increases to 75%, the breakeven capacity drops down to 13 stacks (26 MW). Despite facing economic challenges for the proposed process design based on available technologies, the techno-economic analysis highlights key targets for future works. It also provides valuable insights into the economic feasibility of simultaneously producing hydrogen and sodium percarbonate through water electrolysis, indicating promising potential for the future.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"27 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143026682","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}
Yuhao Yang, Chunhua Wang, Jiani Cai, Ying-Ya Liu*, Zhiquan Yu, Zhichao Sun, Yao Wang, Anjie Wang and Chong Peng*,
{"title":"Highly Efficient Phenol Hydrogenation to Cyclohexanone over Pd/MIL-100 in Aqueous Phase: Promotion of Lewis Acidity","authors":"Yuhao Yang, Chunhua Wang, Jiani Cai, Ying-Ya Liu*, Zhiquan Yu, Zhichao Sun, Yao Wang, Anjie Wang and Chong Peng*, ","doi":"10.1021/acs.iecr.4c0367010.1021/acs.iecr.4c03670","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03670https://doi.org/10.1021/acs.iecr.4c03670","url":null,"abstract":"<p >Selective hydrogenation of phenol to cyclohexanone is of great significance for the production of value-added chemical intermediates and products. Pd/MIL-100(Cr), featuring highly dispersed Pd nanoparticles (∼2.5 nm), were synthesized using a double-solvent impregnation method followed by NaBH<sub>4</sub> reduction. During aqueous-phase phenol hydrogenation, the catalyst achieved full conversion with 98.3% selectivity toward cyclohexanone within 1 h at 0.1 MPa and 100 °C. The catalyst exhibited high stability, maintaining performance up to 5 cycles without deactivation. The Lewis acidity of MIL-100(Cr) significantly influenced the phenol hydrogenation selectivity. By incorporation of Al, V, and Ce species into the MIL-100(Cr) framework, cyclohexanone selectivity in phenol hydrogenation was found to increase with the amount of Lewis acid sites (LAS). The acid properties of the Pd/MIL-100 catalysts were investigated using NH<sub>3</sub>-TPD, pyridine-adsorbed FT-IR, and EPR probe molecules. The interaction between Pd nanoparticles and the coordinatively unsaturated sites from the trimeric clusters of MIL-100 was found to be crucial in determining the Lewis acidity of the Pd/MIL-100 catalysts. Demonstrating a synergistic effect between the Pd and LAS, Pd/MIL-100(Cr) emerges as a promising candidate for the selective hydrogenation of phenol to cyclohexanone.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 5","pages":"2730–2744 2730–2744"},"PeriodicalIF":3.8,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143126873","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}
Ye Li, Xuping Sun, Huiyong Wang, Baozhan Zheng, Juan Du
{"title":"Cobalt Nanoparticles Encapsulated in N-Doped Carbon Nanotubes Assembled on Carbon Cloth for Efficient Electroreduction of Nitrite to Ammonia","authors":"Ye Li, Xuping Sun, Huiyong Wang, Baozhan Zheng, Juan Du","doi":"10.1021/acs.iecr.4c04223","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04223","url":null,"abstract":"Electrochemical nitrite (NO<sub>2</sub><sup>–</sup>) reduction provides an alternative pathway for both sustainable ammonia (NH<sub>3</sub>) synthesis and reutilization of NO<sub>2</sub><sup>–</sup> pollutants, but this process requires high activity and selective catalysts. In this work, cobalt nanoparticles encapsulated in N-doped carbon nanotubes supported on carbon cloth (Co@NCNT/CC) as a low-cost electrocatalyst can efficiently catalyze NO<sub>2</sub><sup>–</sup>-to-NH<sub>3</sub> conversion. Such Co@NCNT/CC shows exceptional electrocatalytic performance, achieving a maximum NH<sub>3</sub> Faradaic efficiency of 94.9% with an NH<sub>3</sub> yield of 365.1 μmol h<sup>–1</sup> cm<sup>–2</sup> at −0.3 V. Remarkably, the assembled Zn–NO<sub>2</sub><sup>–</sup> battery with the Co@NCNT/CC cathode exhibits a peak power density of 4.4 mW cm<sup>–2</sup> and a satisfactory NH<sub>3</sub> yield of 141.5 μmol h<sup>–1</sup> cm<sup>–2</sup>.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"5 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143026681","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}
{"title":"Highly Efficient Phenol Hydrogenation to Cyclohexanone over Pd/MIL-100 in Aqueous Phase: Promotion of Lewis Acidity","authors":"Yuhao Yang, Chunhua Wang, Jiani Cai, Ying-Ya Liu, Zhiquan Yu, Zhichao Sun, Yao Wang, Anjie Wang, Chong Peng","doi":"10.1021/acs.iecr.4c03670","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03670","url":null,"abstract":"Selective hydrogenation of phenol to cyclohexanone is of great significance for the production of value-added chemical intermediates and products. Pd/MIL-100(Cr), featuring highly dispersed Pd nanoparticles (∼2.5 nm), were synthesized using a double-solvent impregnation method followed by NaBH<sub>4</sub> reduction. During aqueous-phase phenol hydrogenation, the catalyst achieved full conversion with 98.3% selectivity toward cyclohexanone within 1 h at 0.1 MPa and 100 °C. The catalyst exhibited high stability, maintaining performance up to 5 cycles without deactivation. The Lewis acidity of MIL-100(Cr) significantly influenced the phenol hydrogenation selectivity. By incorporation of Al, V, and Ce species into the MIL-100(Cr) framework, cyclohexanone selectivity in phenol hydrogenation was found to increase with the amount of Lewis acid sites (LAS). The acid properties of the Pd/MIL-100 catalysts were investigated using NH<sub>3</sub>-TPD, pyridine-adsorbed FT-IR, and EPR probe molecules. The interaction between Pd nanoparticles and the coordinatively unsaturated sites from the trimeric clusters of MIL-100 was found to be crucial in determining the Lewis acidity of the Pd/MIL-100 catalysts. Demonstrating a synergistic effect between the Pd and LAS, Pd/MIL-100(Cr) emerges as a promising candidate for the selective hydrogenation of phenol to cyclohexanone.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"5 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143030713","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}
{"title":"Bimetallic Metal–Organic Framework Featuring Nitrogen/Oxygen Sites for Superior Methane/Nitrogen Adsorption Separation","authors":"Zhijie Zhou, Yanting Gao, Wei Xia*, Wenbo Shi, Yizhou Liu, Fang Zheng, Zhiguo Zhang, Qiwei Yang, Qilong Ren and Zongbi Bao*, ","doi":"10.1021/acs.iecr.4c0421910.1021/acs.iecr.4c04219","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04219https://doi.org/10.1021/acs.iecr.4c04219","url":null,"abstract":"<p >The development of advanced adsorbents for methane (CH<sub>4</sub>) and nitrogen (N<sub>2</sub>) separation is critical for the efficient utilization of coal-bed methane (CBM), which is a key alternative energy resource. Herein, we report a bimetallic copper–indium-based metal–organic framework (MOF), CuIn(3-ain)<sub>4</sub>, featuring high-density nitrogen and oxygen sites distributed along its pore surface. These negatively charged atom sites, derived from CuN<sub>4</sub> and InO<sub>8</sub> clusters, form multiple hydrogen-bonding interactions with CH<sub>4</sub>, significantly enhancing its adsorption affinity. CuIn(3-ain)<sub>4</sub> demonstrates a high CH<sub>4</sub> uptake of 1.56 mmol g<sup>–1</sup> and excellent CH<sub>4</sub>/N<sub>2</sub> selectivity under ambient conditions, outperforming many reported materials. Dynamic breakthrough experiments confirm that over 90% purity methane can be obtained in a single adsorption–desorption cycle. Grand Canonical Monte Carlo (GCMC) simulations and density functional theory (DFT) calculations reveal that the nitrogen and oxygen sites play a crucial role in selectively recognizing CH<sub>4</sub> over N<sub>2</sub>, leading to a superior separation efficiency. Moreover, the material exhibits excellent cyclic stability and scalability, making CuIn(3-ain)<sub>4</sub> a promising candidate for practical CH<sub>4</sub>/N<sub>2</sub> separation in CBM purification. This study provides valuable insights into the design of MOFs for challenging gas separations, emphasizing the role of polar sites in facilitating selective adsorption.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 5","pages":"2937–2945 2937–2945"},"PeriodicalIF":3.8,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143126872","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}