AIChE Journal最新文献_第3页

CO2 electroreduction in a bubble-plate electrolyzer: A new route to scale up 气泡板电解槽中CO2电还原：扩大规模的新途径

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-04-29 DOI: 10.1002/aic.18875

Qing Hu, Yujing Liu, Zhihang Wei, Linjie Chao, Lin Luo, Zhenmin Cheng

{"title":"CO2 electroreduction in a bubble-plate electrolyzer: A new route to scale up","authors":"Qing Hu, Yujing Liu, Zhihang Wei, Linjie Chao, Lin Luo, Zhenmin Cheng","doi":"10.1002/aic.18875","DOIUrl":"https://doi.org/10.1002/aic.18875","url":null,"abstract":"CO2 electroreduction (CO2ER) provides a promising pathway for carbon utilization, but achieving high single-pass conversion is hindered by mass transfer limitations and the scalability constraints of conventional reactor designs. This work introduces a novel bubble-plate electrolyzer (BPE) that incorporates cobalt phthalocyanine (CoPc) catalysts immobilized on carbon paper substrates. This design creates abundant dynamic triple-phase interfaces, enhancing mass transfer and reaction kinetics. A gas-facing catalyst configuration optimizes bubble-catalyst interactions, resulting in exceptional catalytic performance and enabling scalable reactor design. A multi-layer BPE architecture achieves a remarkable single-pass CO2 conversion of 28.74%, a substantial increase from the single-layer 6.11%, while maintaining excellent kinetic similarity and operational simplicity. Mechanistic studies reveal that a synergistic interplay between current density and CO2 concentration governs CO2 reduction within the BPE, where the unique gas flow configuration optimizes reactant residence time. This innovative BPE design provides a compelling strategy for practical and scalable carbon conversion technologies.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"43 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143885372","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}

引用次数: 0

Initial drop coalescence at a liquid–liquid interface 液-液界面的初始液滴聚并

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-04-29 DOI: 10.1002/aic.18879

Yingjie Fei, Youguang Ma, Huai Z. Li

引用次数: 0

Study on the dynamic interfacial tension during mass-transfer process using a novel interface probe method 用新型界面探针法研究传质过程中的动态界面张力

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-04-28 DOI: 10.1002/aic.18848

Xuemei Xuan, Wenjie Lan, Pinxi Cai, Shan Jing, Shaowei Li

{"title":"Study on the dynamic interfacial tension during mass-transfer process using a novel interface probe method","authors":"Xuemei Xuan, Wenjie Lan, Pinxi Cai, Shan Jing, Shaowei Li","doi":"10.1002/aic.18848","DOIUrl":"https://doi.org/10.1002/aic.18848","url":null,"abstract":"Dynamic interfacial tension (DIFT) is a key parameter in two-phase flow-coupling mass transfer process. The variation in solute concentration is a critical factor influencing (DIFT) during mass transfer process. However, existing studies rarely achieve the simultaneous determination of DIFT and solute concentrations. This poses challenges for conducting in-depth investigations and making accurate predictions regarding DIFT. In this study, a new interface probe method was developed to simultaneously measure the solute concentration and DIFT. The effects of solute concentration and mass-transfer flux on DIFT were investigated. The results demonstrated that DIFT was not only influenced by solute concentrations, but also correlated with the mass-transfer flux. Based on the experimental results, a predictive model is established that correlates the DIFT with solute concentration and mass-transfer flux. This model shows wide applicability to the experimental results reported in both our present and previous studies. In the future, this model will be a theoretical basis for prediction of flow behavior in liquid–liquid flow coupling with mass transfer.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"7 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143880231","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}

引用次数: 0

Interpretable machine learning-assisted high-throughput screening of highly active nitrogen fixation dual-atom catalysts 可解释的机器学习辅助高通量筛选高活性固氮双原子催化剂

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-04-22 DOI: 10.1002/aic.18866

Qiang Liu, Yi Wei, Lintao Xu, Yongan Yang, Jingnan Wang, Xi Wang

{"title":"Interpretable machine learning-assisted high-throughput screening of highly active nitrogen fixation dual-atom catalysts","authors":"Qiang Liu, Yi Wei, Lintao Xu, Yongan Yang, Jingnan Wang, Xi Wang","doi":"10.1002/aic.18866","DOIUrl":"https://doi.org/10.1002/aic.18866","url":null,"abstract":"Machine learning (ML) has addressed the traditional challenges of large data processing in density functional theory (DFT) calculations. However, understanding the relationship between fundamental descriptors and catalytic performance and identifying key drivers of catalytic activity remain challenging. Here, we present a cost-effective, high-throughput, and interpretable ML method to accurately identify nitrogen reduction reaction (NRR) performance determinants. Initially, 378 M1M2@TiO2 catalysts are screened, yielding 33 promising candidates through high-throughput techniques. Subsequently, ML models (primarily XGBoost) predict free energy changes of key NRR intermediates. Shapley Additive Explanations (SHAP) analysis identifies two critical features: the M1NN bond angle (M1NN) and the M2N bond length. Four catalysts exhibiting energy changes below 0.3 eV in the potential-determining step are identified as promising candidates. Combined SHAP analysis and electronic structure calculations confirm the inherent activity of NRR catalysts, highlighting the importance of fundamental properties in modulating active sites for superior NRR performance.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"17 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143857871","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}

引用次数: 0

Self-adaptive copper pairs on CuO(111) boosting ammonia catalytic combustion CuO（111）上自适应铜对促进氨催化燃烧

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-04-21 DOI: 10.1002/aic.18864

Xue Su, Zheng-Qing Huang, Chun-Ran Chang

引用次数: 0

Dual-reaction pathway engineering via anode-driven methanol oxidation for efficient electrocatalytic ammonia production 通过阳极驱动甲醇氧化实现双反应途径工程，从而实现高效电催化合成氨生产

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-04-21 DOI: 10.1002/aic.18849

Yuzhe Zhang, Lu Chen, Xiaoqing Yan, Wenkai Teng, Honghui Ou, He Li, Qizhong Huang, Huagui Hu, Guidong Yang

{"title":"Dual-reaction pathway engineering via anode-driven methanol oxidation for efficient electrocatalytic ammonia production","authors":"Yuzhe Zhang, Lu Chen, Xiaoqing Yan, Wenkai Teng, Honghui Ou, He Li, Qizhong Huang, Huagui Hu, Guidong Yang","doi":"10.1002/aic.18849","DOIUrl":"https://doi.org/10.1002/aic.18849","url":null,"abstract":"Replacing the anodic oxygen evolution reaction with selective methanol oxidation to formic acid offers a promising route to enhance paired electrochemical ammonia synthesis. However, the inherent kinetic and thermodynamic disparities between the cathodic reduction reaction and anodic oxidation reaction present significant challenges in achieving optimal electrochemical system performance. Herein, we propose a dual-reaction strategy employing bifunctional Au/CoOOH nanocomposite catalysts, achieving simultaneous NH3 production (34.15 g) and formic acid synthesis (69.65 g) after 24 h at 2.6 V cell voltage. Density functional theory (DFT) calculations further reveal that loading in Co-based catalysts and its hybridization with Au nanoparticles can effectively tune the electronic configuration of the Co-O sites to poison their strong adsorption capacity of intermediate products, lowering the reaction energy barrier to alter the reaction pathway. This work provides an atomic-level design principle for coupled electrochemical systems, demonstrating better reaction efficiency, while co-producing high-value chemicals for scalable green ammonia synthesis.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"49 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143857872","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}

引用次数: 0

Volcanic relationship between Co-carbon layer interaction strength and catalytic activity for olefin hydroformylation 碳层相互作用强度与烯烃氢甲酰化催化活性的火山关系

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-04-19 DOI: 10.1002/aic.18869

Jiamei Wei, Peng Gao, Shen Wang, Yue Ma, Dong Cao, Daojian Cheng

{"title":"Volcanic relationship between Co-carbon layer interaction strength and catalytic activity for olefin hydroformylation","authors":"Jiamei Wei, Peng Gao, Shen Wang, Yue Ma, Dong Cao, Daojian Cheng","doi":"10.1002/aic.18869","DOIUrl":"https://doi.org/10.1002/aic.18869","url":null,"abstract":"Metal-support interaction (MSI) is of great significance for designing the supported metal catalysts with high catalytic activity and selectivity. In this work, the MSI between Co and the carbon layer in armored cobalt nanoparticle catalysts (Co@xC) is effectively regulated based on the channel confinement strategy. Notably, a direct volcanic relationship could be obtained between the MSI strength of catalysts and the reaction rate constant. The Co@2.5C catalyst with suitable MSI strength achieves complete 1-hexene conversion (100%) and the yield of heptanal is 17,161 mol kgCo−1 h−1 during the 1-hexene hydroformylation reaction. Further in situ/ex situ characterizations combined with theoretical calculations confirm the appropriate MSI accelerates the electron transfer from the carbon atom to the Co site, thereby enhancing the adsorption of 1-hexene species and boosting the reaction kinetics (the first-order reaction rate constant is 0.017 min−1). The volcanic structure-activity relationship in this work exhibits guiding significance for the development of industrial catalysts.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"30 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143849409","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}

引用次数: 0

Identification of volatile cloudy zone in a liquid-injected fluidized bed by CFD–DEM simulation 用CFD-DEM模拟识别注液流化床挥发性混浊区

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-04-19 DOI: 10.1002/aic.18871

Qiushi Xu, Zifeng Li, Xiaoping Guan, Ning Yang, Raffaella Ocone

引用次数: 0

Constructing micro-rheological model for lithium-ion battery electrode slurry for coating window prediction 构建锂离子电池电极浆料微流变模型用于涂层窗口预测

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-04-19 DOI: 10.1002/aic.18800

Yuxin Chen, Haolan Tao, Honglai Liu, Liqing He, Cheng Lian

引用次数: 0

Three-dimensional computational fluid dynamics study of liquid flow characteristics and flooding behaviors in corrugated packing 波纹填料中流体流动特性及驱油行为的三维计算流体动力学研究