Industrial & Engineering Chemistry Research最新文献

{"title":"Synthesis of Co-Based Catalysts Using a Rotating Packed Bed for Selective Hydrogenation of Acetonitrile","authors":"Yue Liu, Yong Chen, Xiao-Mei Wang, Zihao Wang, Guang-Wen Chu, Hai-Kui Zou, Bao-Chang Sun","doi":"10.1021/acs.iecr.5c00374","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00374","url":null,"abstract":"Highly efficient Co-based catalysts are significant for the selective hydrogenation of nitriles to amines. In this work, highly efficient mixed metal oxide (Co/MMO) catalysts confined with Co particles were prepared in a rotating packed bed (RPB), following the preparation processes of layered double hydroxides (LDH) coprecipitation and LDH-MMO transformation. The influences of the Co content, premixing mode, crystallizing mode, and time on the structure of the catalyst, as well as its catalytic performance for acetonitrile hydrogenation were investigated. It was found that CoAl-LDH can be formed in the Co content range of 43-71 wt % in RPB. In addition, enhancing micromixing performance in premixing and crystallizing processes is beneficial for the synthesis of particles with small size, uniform particle size, and high ratio of length (<i>L</i>) to thickness (<i>T</i>). Finally, the highly efficient Co/MMO catalyst with an acetonitrile conversion of 99.17% and ethylamine selectivity of 96.12% was prepared under optimal operating conditions. Compared with Raney-Co catalysts, the Co/MMO catalyst with a lower Co content has higher conversion and selectivity by 6.67 and 4.82%, respectively. These results provide a new strategy for preparing catalysts with high efficiency and low cost for selective hydrogenation of nitrile.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"108 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143837348","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":"Effects of Surrogate Hybridization and Adaptive Sampling for Simulation-Based Optimization","authors":"Suryateja Ravutla, Andrew Bai, Matthew J. Realff, Fani Boukouvala","doi":"10.1021/acs.iecr.4c03303","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03303","url":null,"abstract":"Process simulators are essential for modeling of complex processes; however, optimization of expensive models remains challenging due to lack of equations, simulation cost, and lack of convergence guarantees. To tackle these challenges, surrogate modeling and surrogate-based optimization methods have been proposed. Most commonly, surrogates are treated as black-box models, while recently hybrid surrogates have gained popularity. In this work, we assess two main methodologies: (a) optimization of surrogates trained using a set of fixed <i>a priori</i> samples using deterministic solvers, and (b) adaptive sampling-based optimization, which leverages surrogate predictions to guide the search process. Across both methods, we systematically compare the effect of black-box versus hybrid surrogates, that utilize a “model-correction” architecture combining different fidelity data. Through mathematical benchmarks with up to ten dimensions, and two engineering case studies for process design of an extractive distillation simulation model and an adsorption simulation model, we present the effects of sampling quantity, dimensionality, formulation, and hybridization on solution convergence, reliability, and CPU efficiency. Our results show that hybrid modeling improves surrogate robustness and reduces solution variability with fewer samples, though it increases optimization costs. Additionally, adaptive sampling methods are more efficient and consistent than fixed-sampling surrogate strategies, even across different sampling and dimensionality scenarios.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"26 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832290","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":"Intensified Catalytic Decomposition of Acetone at Room Temperature Using a Ag-Modified CeO2–Al2O3 Binary Metal Oxide Support: Enhancing Synergies, Role of Relative Humidity, and In Situ Mechanistic Interpretation","authors":"Amir Payan,&nbsp; and ,&nbsp;Jafar Soltan*,&nbsp;","doi":"10.1021/acs.iecr.4c0436910.1021/acs.iecr.4c04369","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04369https://doi.org/10.1021/acs.iecr.4c04369","url":null,"abstract":"<p >This study probes the effectiveness of using a Ag/CeO₂–Al₂O₃ mixed metal oxide support compared to Ag-modified single supports (Ag/CeO₂ and Ag/Al₂O₃) on acetone removal under VUV irradiation at room temperature. It is shown that under VUV light, the type of support can affect acetone oxidation at the microscopic and macroscopic levels. At the microscopic level, the findings from X-ray photoemission spectroscopy (XPS) and X-ray absorption spectroscopy (XAS) analyses showed that the nature of the support can influence the oxidation state of silver. At the macroscopic level, it was demonstrated that the support can control the dominance of the oxidation mechanism. While Ag/Al₂O₃, compared to Ag/CeO₂, can boost acetone and ozone conversion, the selectivity of Ag/Al₂O₃ (88%) was lower than that of Ag/CeO₂ (96%). However, not only can Ag/CeO₂–Al₂O₃ with an optimized 1:1 ratio of CeO₂/Al₂O₃ oxidize 96 and 98% of the inlet acetone and ozone, respectively, but also the reaction selectivity was above 97%. Moreover, the influence of relative humidity (RH) on Ag/CeO₂–Al₂O₃ activity under VUV light was investigated, and it proved the dual character of RH. Although RH improved the VUV photolysis performance in the gaseous state, it poisoned the gas–catalyst interface, leading to an inhibition role in the catalytic reactions. The high and sustainable performance of the Ag/CeO₂–Al₂O₃ catalyst at room temperature, achieved through engineering of the mixed metal oxide support and maintained even under humid conditions, offers a promising solution for indoor air quality control in diverse settings. These include residential, commercial, and industrial spaces and potential applications in reducing volatile organic compounds (VOCs) from automotive emissions.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 16","pages":"8047–8063 8047–8063"},"PeriodicalIF":3.8,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143858348","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":"Oxidative Polymerization of 2,6-Dimethyl-phenol to Metal-free Poly(2,6-dimethyl-1,4-phenylene oxide) with Controllable Molecular Weight","authors":"Li Yue, Yin-Bo Yang, Na-Juan Yuan, Qing-Shuai Zhang, Yong Liu, Song-Hai Wu, Xu Han","doi":"10.1021/acs.iecr.5c00786","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00786","url":null,"abstract":"Although the synthesis of low-molecular-weight poly(2,6-dimethyl-1,4-phenylene oxide) (LMW-PPO) has been widely studied, preparing metal-free LMW-PPO with high thermal stability and satisfactory dielectric properties is still challenging. In this study, a new method for synthesizing metal-free LMW-PPO by nonmetal catalysts has been developed. In the absence of Cu(II) catalysts, amines can catalyze benzoyl peroxide (BPO) to produce metal-free LMW-PPO in CH₃CN (<i>M</i>_n in the range of 4.0 × 10³–6.0 × 10³), and <i>N</i>,<i>N</i>-dimethyl-<i>p</i>-toluidine (DMT) exhibits high reactivity in the yield of PPO (68.4%) with a low 3,3′,5,5′-tetramethyl-4,4’diphenoquinone (DPQ) yield (2.6 × 10^–2%) and PDI (1.50). The low dielectric constant (<i>D</i>_k = 1.96) and low dielectric loss factor (<i>D</i>_f = 1.57 × 10^–3) of the obtained PPO indicate that amines are more appropriate for the synthesis of metal-free LMW-PPO with superior dielectric properties. Meanwhile, the <i>M</i>_n values of PPO can be successfully mediated by regulating the contents of the catalyst or mixing appropriate contents of toluene in CH₃CN, and the decreased <i>T</i>_g values from 209.3 to 170.8 °C with decreasing <i>M</i>_n values from 1.7 × 10⁴ to 4.1 × 10³ indicate the improved processability of the LMW-PPO while maintaining high thermal stability (<i>T</i>_d5% = 420.8–434.2 °C). Density functional theory (DFT) calculations further reveal the formation of oxidizing radicals from BPO by DMT, which then initiate H-abstraction from DMP to form the DMP radical. The produced DMP radicals then polymerize to LMW-PPO. This study provides new insight into synthesizing highly qualified LMW-PPO by metal-free catalysts.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"3 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143831960","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":"Periodic Operation of Three-Way Catalysts: From Synthetic Gas Bench Testing to Real-World Engine Performance","authors":"Daniel Hodonj,&nbsp;Koki Umemoto,&nbsp;Masato Terasawa,&nbsp;Zexin Yu,&nbsp;Uwe Wagner,&nbsp;Toshihiro Mori,&nbsp;Hiromasa Nishioka,&nbsp;Takao Mishima,&nbsp;Olaf Deutschmann,&nbsp;Thomas Koch,&nbsp;Jin Kusaka and Patrick Lott*,&nbsp;","doi":"10.1021/acs.iecr.5c0013210.1021/acs.iecr.5c00132","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00132https://doi.org/10.1021/acs.iecr.5c00132","url":null,"abstract":"<p >This study utilized a synthetic gas test bench (SGB) and two engine test benches (ETBs) to evaluate the periodic operation of an industrially relevant three-way catalyst formulation. The goal was to bridge the gap between laboratory-scale testing and real-world applications, ensuring the reliability of catalysts in engine environments under periodic conditions. SGB testing showed significant increases in NO, CO, and hydrocarbon conversion and N₂ selectivity under dynamic operation compared to stoichiometric steady-state conditions. Despite differences in ETB testing due to the realistic conditions, notable improvements in pollutant conversion were achieved. Challenges included inaccurate control of the mean air–fuel equivalence ratio (AFR) by the engine control unit and the AFR sensor. The findings underscore the importance of harmonizing engine operation with formulation-governed catalyst properties to minimize tailpipe emissions. Periodic operation emerges as a promising technique for enhancing catalyst efficiency in varying engine conditions.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 16","pages":"8143–8155 8143–8155"},"PeriodicalIF":3.8,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.iecr.5c00132","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143858560","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Oxidative Polymerization of 2,6-Dimethyl-phenol to Metal-free Poly(2,6-dimethyl-1,4-phenylene oxide) with Controllable Molecular Weight","authors":"Li Yue,&nbsp;Yin-Bo Yang,&nbsp;Na-Juan Yuan,&nbsp;Qing-Shuai Zhang,&nbsp;Yong Liu,&nbsp;Song-Hai Wu* and Xu Han*,&nbsp;","doi":"10.1021/acs.iecr.5c0078610.1021/acs.iecr.5c00786","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00786https://doi.org/10.1021/acs.iecr.5c00786","url":null,"abstract":"<p >Although the synthesis of low-molecular-weight poly(2,6-dimethyl-1,4-phenylene oxide) (LMW-PPO) has been widely studied, preparing metal-free LMW-PPO with high thermal stability and satisfactory dielectric properties is still challenging. In this study, a new method for synthesizing metal-free LMW-PPO by nonmetal catalysts has been developed. In the absence of Cu(II) catalysts, amines can catalyze benzoyl peroxide (BPO) to produce metal-free LMW-PPO in CH₃CN (<i>M</i>_n in the range of 4.0 × 10³–6.0 × 10³), and <i>N</i>,<i>N</i>-dimethyl-<i>p</i>-toluidine (DMT) exhibits high reactivity in the yield of PPO (68.4%) with a low 3,3′,5,5′-tetramethyl-4,4’diphenoquinone (DPQ) yield (2.6 × 10^–2%) and PDI (1.50). The low dielectric constant (<i>D</i>_k = 1.96) and low dielectric loss factor (<i>D</i>_f = 1.57 × 10^–3) of the obtained PPO indicate that amines are more appropriate for the synthesis of metal-free LMW-PPO with superior dielectric properties. Meanwhile, the <i>M</i>_n values of PPO can be successfully mediated by regulating the contents of the catalyst or mixing appropriate contents of toluene in CH₃CN, and the decreased <i>T</i>_g values from 209.3 to 170.8 °C with decreasing <i>M</i>_n values from 1.7 × 10⁴ to 4.1 × 10³ indicate the improved processability of the LMW-PPO while maintaining high thermal stability (<i>T</i>_d5% = 420.8–434.2 °C). Density functional theory (DFT) calculations further reveal the formation of oxidizing radicals from BPO by DMT, which then initiate H-abstraction from DMP to form the DMP radical. The produced DMP radicals then polymerize to LMW-PPO. This study provides new insight into synthesizing highly qualified LMW-PPO by metal-free catalysts.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 16","pages":"8287–8298 8287–8298"},"PeriodicalIF":3.8,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143858347","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":"Periodic Operation of Three-Way Catalysts: From Synthetic Gas Bench Testing to Real-World Engine Performance","authors":"Daniel Hodonj, Koki Umemoto, Masato Terasawa, Zexin Yu, Uwe Wagner, Toshihiro Mori, Hiromasa Nishioka, Takao Mishima, Olaf Deutschmann, Thomas Koch, Jin Kusaka, Patrick Lott","doi":"10.1021/acs.iecr.5c00132","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00132","url":null,"abstract":"This study utilized a synthetic gas test bench (SGB) and two engine test benches (ETBs) to evaluate the periodic operation of an industrially relevant three-way catalyst formulation. The goal was to bridge the gap between laboratory-scale testing and real-world applications, ensuring the reliability of catalysts in engine environments under periodic conditions. SGB testing showed significant increases in NO, CO, and hydrocarbon conversion and N₂ selectivity under dynamic operation compared to stoichiometric steady-state conditions. Despite differences in ETB testing due to the realistic conditions, notable improvements in pollutant conversion were achieved. Challenges included inaccurate control of the mean air–fuel equivalence ratio (AFR) by the engine control unit and the AFR sensor. The findings underscore the importance of harmonizing engine operation with formulation-governed catalyst properties to minimize tailpipe emissions. Periodic operation emerges as a promising technique for enhancing catalyst efficiency in varying engine conditions.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"60 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832039","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":"Intensified Catalytic Decomposition of Acetone at Room Temperature Using a Ag-Modified CeO2–Al2O3 Binary Metal Oxide Support: Enhancing Synergies, Role of Relative Humidity, and In Situ Mechanistic Interpretation","authors":"Amir Payan, Jafar Soltan","doi":"10.1021/acs.iecr.4c04369","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04369","url":null,"abstract":"This study probes the effectiveness of using a Ag/CeO₂–Al₂O₃ mixed metal oxide support compared to Ag-modified single supports (Ag/CeO₂ and Ag/Al₂O₃) on acetone removal under VUV irradiation at room temperature. It is shown that under VUV light, the type of support can affect acetone oxidation at the microscopic and macroscopic levels. At the microscopic level, the findings from X-ray photoemission spectroscopy (XPS) and X-ray absorption spectroscopy (XAS) analyses showed that the nature of the support can influence the oxidation state of silver. At the macroscopic level, it was demonstrated that the support can control the dominance of the oxidation mechanism. While Ag/Al₂O₃, compared to Ag/CeO₂, can boost acetone and ozone conversion, the selectivity of Ag/Al₂O₃ (88%) was lower than that of Ag/CeO₂ (96%). However, not only can Ag/CeO₂–Al₂O₃ with an optimized 1:1 ratio of CeO₂/Al₂O₃ oxidize 96 and 98% of the inlet acetone and ozone, respectively, but also the reaction selectivity was above 97%. Moreover, the influence of relative humidity (RH) on Ag/CeO₂–Al₂O₃ activity under VUV light was investigated, and it proved the dual character of RH. Although RH improved the VUV photolysis performance in the gaseous state, it poisoned the gas–catalyst interface, leading to an inhibition role in the catalytic reactions. The high and sustainable performance of the Ag/CeO₂–Al₂O₃ catalyst at room temperature, achieved through engineering of the mixed metal oxide support and maintained even under humid conditions, offers a promising solution for indoor air quality control in diverse settings. These include residential, commercial, and industrial spaces and potential applications in reducing volatile organic compounds (VOCs) from automotive emissions.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"23 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143827514","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":"Esterification of Levulinic Acid to Ethyl Levulinate over Amberlyst-15 in Flow: Systematic Kinetic Model Discrimination and Parameter Estimation","authors":"Eleni Grammenou, Maerthe Theresa Tillmann, Solomon Gajere Bawa, Arun Pankajakshan, Federico Galvanin, Asterios Gavriilidis","doi":"10.1021/acs.iecr.4c04540","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04540","url":null,"abstract":"An automated reactor platform was developed using LabVIEW to conduct preplanned experiments for the identification of a kinetic model for the esterification of Levulinic acid (LA) and ethanol over heterogeneous Amberlyst-15 catalyst. A Single Pellet String Reactor of 1.25 aspect ratio was used for this kinetic study, loaded with 0.1 g of 800 μm catalyst spheres, at flow rates 20–60 μL/min, temperatures 70–100 °C, and LA feed concentrations 0.8–1.6 M. An extensive library of power law, Langmuir-Hinshelwood-Hougen-Watson and Eley–Rideal models, was screened through the application of a general procedure for model discrimination and parameter estimation. The procedure, consisting of seven steps, was applied for the investigation of different design spaces and allowed for the reformulation of models to include temperature-dependent parameters, the former leading to an increase in model identifiability and the latter resulting in enhanced model fitting. The combination of experimental data sets including the addition of the reaction product (water) in the reactor inlet stream and the incorporation of temperature dependence in the adsorption coefficients’ expression led to the identification of two suitable kinetic models out of 28 candidates (a Langmuir-Hinshelwood-Hougen-Watson and an Eley–Rideal model), both of which accounted for the adsorption of water on Amberlyst-15 and fitted the experimental data satisfactorily.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"16 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143827476","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":"Experimental and Computational Fluid Dynamics Studies on Hydrous Hydrazine Decomposition over the Ir/Ni10Ce Catalyst","authors":"Panayiota Adamou,&nbsp;Eleana Harkou,&nbsp;Silvio Bellomi,&nbsp;Ilaria Barlocco,&nbsp;Juan Josè Delgado,&nbsp;Xiaowei Chen,&nbsp;Robert Wojcieszak,&nbsp;George Manos,&nbsp;Nikolaos Dimitratos,&nbsp;Alberto Villa* and Achilleas Constantinou*,&nbsp;","doi":"10.1021/acs.iecr.5c0009110.1021/acs.iecr.5c00091","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00091https://doi.org/10.1021/acs.iecr.5c00091","url":null,"abstract":"<p >Hydrogen storage materials are promising as a fuel source for the adaption of a hydrogen-based economy toward more sustainable energy production. An example of such a material is hydrous hydrazine with a hydrogen content of 8.0 wt %. In this study, an iridium-based catalyst was developed via incipient wetness impregnation and used for hydrous hydrazine decomposition in a batch reactor for H₂ generation. The reaction conditions were optimized in a batch reactor, and the results were validated utilizing computational fluid dynamics (CFD). The developed catalyst achieved a yield of over 80% and a TOF value of around 2400 h^–1 at 80 °C. Upon validating the experimental data, CFD studies were performed to provide information on the mixing flow phenomena occurring in the reactor. A different batch reactor configuration was developed, which showcased a lower velocity magnitude compared to the original configuration. Models were developed using a one-dimensional (1D) stirrer and four different shapes of two-dimensional (2D) stirrers. The results among simulations using 1D and the 2D pivot ring stirrer did not vary significantly, validating the accuracy of the model. Given the small reactor size, the effect of a different shape was expected to be negligible; however, the smallest stirrer resulted in a poor mixing profile, highlighting the importance of appropriate mixing. The potential of using a packed-bed microreactor was also simulated. The yield reached a maximum value and then decreased due to the continuous generation of ammonia in addition to hydrogen. The outcomes of this study make a significant contribution to the integration of experimental data with CFD on the decomposition of hydrous hydrazine for catalytic green H₂ generation, highlighting how reactor configurations influence reaction performance and providing insights for scalability on H₂ technologies.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 16","pages":"8130–8142 8130–8142"},"PeriodicalIF":3.8,"publicationDate":"2025-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.iecr.5c00091","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143858690","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}