Journal of CO2 Utilization最新文献_第6页

Explainable machine learning frameworks for predicting CO2 deposition conditions in cryogenic natural gas processing systems 用于预测低温天然气处理系统中二氧化碳沉积条件的可解释的机器学习框架

IF 8.4 2区工程技术 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of CO2 Utilization

Pub Date : 2025-10-17 DOI: 10.1016/j.jcou.2025.103244

Chou-Yi Hsu , Abhinav Kumar , Ahmad Almalkawi , Muhamed Hussain , Mohd Shukri Ab Yajid , N. Beemkumar , Manoj Kumar Ojha , Varinder Singh , Vatsal Jain , Fereydoon Ranjbar , Aseel Smerat

Accurate prediction of the deposition temperature of carbon dioxide (DTCD) in natural gas (NG) mixtures is essential for cryogenic gas processing. In this study, advanced machine learning models, including support vector machines (SVM), artificial neural networks (ANN), radial basis function neural networks (RBFNN), and gene expression programming (GEP), were developed to estimate DTCD using only pressure and gas composition as input features. A dataset of 430 experimental measurements was compiled from seven literature sources, encompassing a broad range of pressures and binary/ternary NG mixtures. The ANN model achieved the best performance, with a testing mean absolute percentage errors (MAPE) of 0.60 %, validated through five-fold cross-validation and violin-and-box plots. A transparent GEP-based correlation was also derived, offering a physically interpretable expression consistent with thermodynamic behavior. Trend analysis demonstrated the models’ abilities to capture expected physical patterns in DTCD behavior, and Williams’ plot analysis confirmed the applicability domain and the absence of influential outliers. Shapley additive explanations (SHAP)-based sensitivity analysis confirmed that CO₂ concentration and system pressure are the most influential variables. The proposed models generalize effectively, require minimal input features, and provide a reliable and explainable alternative to conventional equation of state (EoS) methods for cryogenic CO₂ capture system design.

准确预测天然气混合物中二氧化碳（DTCD）的沉积温度对低温气体处理至关重要。在本研究中，开发了先进的机器学习模型，包括支持向量机（SVM）、人工神经网络（ANN）、径向基函数神经网络（RBFNN）和基因表达编程（GEP），仅使用压力和气体成分作为输入特征来估计DTCD。从7个文献来源中编译了430个实验测量数据集，涵盖了广泛的压力和二元/三元NG混合物。通过五重交叉验证和小提琴盒图验证，ANN模型获得了最佳性能，测试平均绝对百分比误差（MAPE）为0.60 %。一个透明的基于gep的相关性也被推导出来，提供了一个与热力学行为一致的物理解释表达式。趋势分析证明了模型能够捕捉DTCD行为中预期的物理模式，Williams的图分析证实了该模型的适用性范围和不存在有影响的异常值。基于Shapley加性解释（SHAP）的敏感性分析证实，CO2浓度和系统压力是影响最大的变量。所提出的模型可以有效地泛化，需要最小的输入特征，并为低温CO2捕集系统设计提供了一种可靠且可解释的替代方法，可以替代传统的状态方程（EoS）方法。

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引用次数: 0

Electrochemical direct air capture (EC-DAC) system using sodium fuel cell 钠燃料电池电化学直接空气捕获系统

IF 8.4 2区工程技术 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of CO2 Utilization

Pub Date : 2025-10-17 DOI: 10.1016/j.jcou.2025.103246

Cheol-Hwan Shin, Sujin Hong, Yejin Han, Yangho Lee, Siyoung Na

Herein, we develop electrochemical direct air capture (EC-DAC) system using molten Na fuel cell. The electrochemical reaction consists of Na oxidation and O₂/CO₂ reduction at the anode and cathode, respectively, and the coupled reaction generates the electricity and Na₂CO₃. The coin cell maintains DAC performance for 400 s at a current of 4 mA with air flow (600 sccm) and heating (150 ℃). We also demonstrate a pilot cell where the active area is 50 times larger than the coin cell. It displays a carbon capture efficiency of 37.2 % for 6600 s under an air flow of 7000 sccm by detecting a concentration of CO₂ from inlet and outlet using GC.

本文采用熔融钠燃料电池开发了电化学直接空气捕获（EC-DAC）系统。电化学反应由阳极Na氧化和阴极O2/CO2还原组成，耦合反应产生电和Na2CO3。硬币电池在4 mA电流下保持DAC性能400 s，空气流量（600 sccm）和加热（150℃）。我们还演示了一个先导电池，其有效面积是硬币电池的50倍。在7000 sccm的空气流量下，通过气相色谱检测进口和出口的CO2浓度，显示出6600 s的碳捕获效率为37.2% %。

引用次数: 0

Enhanced plasma-assisted CO2 methanation on Ru/CeO2 catalysts Ru/CeO2催化剂上等离子辅助CO2甲烷化的增强

IF 8.4 2区工程技术 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of CO2 Utilization

Pub Date : 2025-10-14 DOI: 10.1016/j.jcou.2025.103240

Beatrice Musig , Jairo Barauna , Abhijit Roy , Raul Arenal , María Elena Gálvez , Tomás García , Ramón Murillo , María Victoria Navarro

Methanation process utilizes CO₂ as a carbon feedstock for synthesizing energy carriers and value-added chemicals. The combination of methanation with plasma-catalysis has emerged as a promising avenue for the electrification of power-to-gas technologies, representing a significant development in the transition to sustainable energy systems. The present study investigates the impact of low 5 % mol Ru loading on CeO₂, focusing in the role of the metal in comparison to Ni and the metal-support interactions examined using CeO₂ with different structures (nanoneedles, nanopowder) and Ru dispersion within the support. The catalyst Ru/NN with nanoneedles of ceria achieved CO₂ conversion of 70 % and CH₄ selectivity of 99 % at 1CO₂/4H₂, WHSV of 30 L h⁻¹ g_cat-1, 12 kg_CO2 kg_cat-1 h⁻¹ and plasma input power of 8.9 W. The enhanced plasma-catalytic activity of Ru/NN can be attributed to the increased effective H₂ dissociation, beneficial physicochemical and electrical properties attributed to the choice of support and optimal metal-support interaction. The lower dielectric capacitance calculated for this catalyst is the result of reduced charge storage and a faster response to the applied electric field. This produces less intense microdischarges and a more stable and uniform plasma environment.

甲烷化过程利用二氧化碳作为碳原料合成能量载体和增值化学品。甲烷化与等离子体催化的结合已成为电力制气技术电气化的一个有前途的途径，代表着向可持续能源系统过渡的重大发展。本研究研究了低5 % mol Ru负载对CeO2的影响，重点研究了金属与Ni的作用，并使用具有不同结构（纳米针、纳米粉末）的CeO2和Ru在载体中的分散来研究金属与载体的相互作用。在1CO₂/4H₂条件下，Ru/NN催化剂的CO₂转化率为70 %，CH₄选择性为99 %，WHSV为30 L h−1 gcat-1, 12 kgCO2 kgcat-1 h−1，等离子体输入功率为8.9 W。Ru/NN的等离子体催化活性增强可归因于有效的H2解离，有利的物理化学和电学性能归因于选择的载体和最佳的金属-载体相互作用。该催化剂的较低介电容量是由于电荷存储减少和对外加电场的更快响应。这会产生较弱的微放电和更稳定和均匀的等离子体环境。

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引用次数: 0

Rational design of Ni-sepiolite catalysts: Impact of incorporation method and metal loading on CO2 methanation efficiency 镍海泡石催化剂的合理设计：掺入方式和金属负载对CO2甲烷化效率的影响

IF 8.4 2区工程技术 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of CO2 Utilization

Pub Date : 2025-10-14 DOI: 10.1016/j.jcou.2025.103234

R.B. Machado-Silva, C. Cerdá-Moreno, A. Chica

The influence of Ni incorporation methods and metal loading on sepiolite-based catalysts for the CO₂ methanation reaction was investigated. Catalysts synthesized via precipitation exhibited a Ni phase strongly interacting with a partially folded sepiolite structure, as revealed by ²⁹Si-NMR and TPR analyses, distinct from those obtained by incipient wetness impregnation. The precipitation method resulted in catalysts with enhanced reducibility and a fourfold increase in Ni⁰ surface area, as confirmed by XPS and H₂-chemisorption measurements, which correlated with higher CO₂ conversion and CH₄ selectivity observed. Among the precipitation-based catalysts, the one with 20 wt% Ni loading exhibited the optimal balance between Ni⁰ surface area (13.6 m² g_CAT⁻¹) and catalytic performance (0.233 mol CH₄ g_CAT⁻¹ h⁻¹, at 400 °C). Stability tests demonstrated that this catalyst maintained a steady CH₄ yield over 24 h of continuous operation.

研究了Ni掺入方式和金属负载对海泡石基CO2甲烷化反应催化剂性能的影响。2⁹Si-NMR和TPR分析表明，沉淀法制备的催化剂与湿浸渍法制备的催化剂不同，表现出Ni相与部分折叠海泡石结构的强相互作用。通过XPS和h2 -化学吸附实验证实，沉淀法提高了催化剂的还原性，Ni0表面积增加了4倍，这与观察到的更高的CO2转化率和CH4选择性有关。在沉淀型催化剂中，20 wt% Ni负载的催化剂在Ni⁰表面积（13.6 m²gCAT−1）和催化性能（0.233 mol CH4 gCAT−1 h−1,400 °C）之间表现出最佳平衡。稳定性测试表明，该催化剂在24 h的连续运行时间内保持稳定的CH4产率。

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引用次数: 0

Engineered dual-interface MXene-integrated CoAlLa-LDH/TiO₂ ternary heterojunctions for highly selective photoreduction of CO₂ into renewable fuels 设计双界面mxene集成的CoAlLa-LDH/TiO₂三元异质结，用于高选择性光还原CO₂为可再生燃料

IF 8.4 2区工程技术 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of CO2 Utilization

Pub Date : 2025-10-13 DOI: 10.1016/j.jcou.2025.103235

Azmat Ali Khan, Muhammad Tahir

A well-designed trimetallic CoAlLa layered double hydroxide (CoAlLa-LDH), having a high number of active sites and oxygen defects, with multilayered Ti₃C₂ MXene and TiO₂ nanoparticles, was synthesized through heterojunction engineering to enhance CO₂ photoreduction. The strong interaction between a p-type CoAlLa-LDH and an n-type TiO₂, resulting in the formation of a distinctive S-scheme heterojunction, effectively promotes charge separation by reducing electron-hole recombination due to the multilayered Ti₃C₂ MXenes. The photocatalytic conversion of CO₂ with H₂O resulted in the production of CO and CH₄ of 38.25 and 3.36 µmol in 4 h, respectively. The photocatalytic performance over optimized Ti₃C₂/CoAlLa-LDH/TiO₂ nanocomposite was 3.6 and 4.3 for CO and 2.64 and 3.28 for CH_4, respectively, higher than TiO₂ and LDH materials. The performance improvement was attributed to the construction of a heterostructure that offered abundant active sites, and the strong connection between nanomaterials, endorsing the generation of an electric field and hastening the transport of generated charge carriers. Furthermore, stability tests confirmed high stability of the CoAlLa-LDH/Ti₃C₂/TiO₂ nanocomposite over multiple cycles, demonstrating its long-term activation as a photocatalyst. This work not only provides a new pathway for designing highly efficient photocatalysts but also offers insightful guidance for future advancements in sustainable energy conversion and carbon-neutral technologies.

采用异质结工程技术，合成了一种活性位点多、氧缺陷多的CoAlLa层状双氢氧化物（CoAlLa- ldh），其结构为Ti₃C₂MXene和TiO₂纳米颗粒，增强了CO₂的光还原能力。p型CoAlLa-LDH与n型tio_2之间的强相互作用，形成了独特的s型异质结，通过减少多层Ti3C2 MXenes造成的电子-空穴复合，有效地促进了电荷分离。CO₂与H₂O的光催化转化在4 H内分别生成38.25µmol的CO和3.36µmol的CH₄。优化后的Ti₃C₂/CoAlLa-LDH/TiO₂纳米复合材料对CO的光催化性能分别为3.6和4.3，对CH4的光催化性能分别为2.64和3.28，均高于TiO₂和LDH材料。性能的提高归功于异质结构的构建，提供了丰富的活性位点，以及纳米材料之间的强连接，促进了电场的产生，加速了产生的载流子的传输。此外，稳定性测试证实了CoAlLa-LDH/Ti₃C₂/TiO₂纳米复合材料在多个循环中的高稳定性，证明了其作为光催化剂的长期活化作用。这项工作不仅为设计高效光催化剂提供了新的途径，而且为未来可持续能源转化和碳中和技术的发展提供了有见地的指导。

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引用次数: 0

Sustainable methanol production from CO2 using waste mask-derived activated carbon and Cu–C/TiO2 photocatalyst 利用废弃掩膜衍生活性炭和Cu-C /TiO2光催化剂从二氧化碳中可持续生产甲醇

IF 8.4 2区工程技术 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of CO2 Utilization

Pub Date : 2025-10-13 DOI: 10.1016/j.jcou.2025.103247

Chaudhri Abdur Raheem, Muhammad Huzaifa, Muhammad Qasim Shafique, Muhammad Fahim Khokhar

This study aimed to develop a low-cost, circular route for sustainable methanol production by coupling capture of CO₂ from waste polypropylene surgical masks with solar-driven conversion. Used masks were upcycled into activated carbon that adsorbed CO₂ at 2.711 mmol g⁻¹ . The captured CO₂ was reduced to methanol using a copper–carbon co-doped titanium dioxide (Cu–C/TiO₂) photocatalyst operated under ultraviolet (UV) light and natural sunlight in a compact integrated CO₂-to-methanol photoreactor. Relative to commercial TiO₂, the co-doped catalyst increased methanol productivity by about sixfold. After 5 h, methanol concentrations reached 3.79 g L⁻¹ under UV irradiation and 3.39 g L⁻¹ under sunlight. Using seawater as the reaction medium provided the highest yield, though it posed regeneration challenges, while the catalyst maintained 98.6 % of its activity after regeneration. A laboratory-scale carbon balance indicated near carbon-neutral performance for the conversion step, and analysis suggests a path to carbon-negative operation at scale by combining avoided mask incineration with sustained CO₂ capture. These results demonstrate that upcycling mask waste into an efficient CO₂ sorbent and pairing it with a regenerable photocatalyst can produce methanol under mild conditions using low-cost hardware, offering a practical carbon capture and utilization pathway that simultaneously mitigates plastic waste and greenhouse-gas emissions.

本研究旨在通过将废弃聚丙烯外科口罩中的二氧化碳捕获与太阳能驱动的转换相结合，开发一种低成本、循环的可持续甲醇生产路线。用过的口罩被升级为活性炭，吸附CO₂的浓度为2.711 mmol g⁻¹ 。采用铜碳共掺杂二氧化钛（Cu-C /TiO 2）光催化剂，在紫外（UV）光和自然光下，在紧凑的集成CO 2 -甲醇光反应器中将捕获的CO 2还原为甲醇。与商业二氧化钛相比，共掺杂催化剂使甲醇产率提高了约6倍。5 h后，紫外线照射下的甲醇浓度达到3.79 g L⁻¹ ，阳光照射下的甲醇浓度达到3.39 g L⁻¹ 。以海水为反应介质产率最高，但存在再生挑战，再生后催化剂的活性保持在98.6 %。实验室规模的碳平衡表明，转化步骤的性能接近碳中和，分析表明，通过将避免的面罩焚烧与持续的CO 2捕获相结合，可以实现大规模的碳负操作。这些结果表明，将面罩废物升级为高效的CO 2吸附剂，并将其与可再生光催化剂相结合，可以在温和的条件下使用低成本的硬件生产甲醇，提供了一种实用的碳捕获和利用途径，同时减少了塑料废物和温室气体排放。

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引用次数: 0

Synthesis and performance enhancement of GO/MgO/PEI composite for CO₂ capture: Effects of operating parameters GO/MgO/PEI捕集CO₂复合材料的合成及性能提升：操作参数的影响

IF 8.4 2区工程技术 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of CO2 Utilization

Pub Date : 2025-10-11 DOI: 10.1016/j.jcou.2025.103245

Seyed Ghasem Rezvannasab , Navid Safari , Abdol Mohammad Ghaedi

In this study, a composite of Graphene Oxide, Magnesium Oxide, and Polyethyleneimine (GO/MgO/PEI) was synthesized and utilized as a novel adsorbent for CO2 capture. Material characterization was performed using XRD, FTIR, FE-SEM, TGA, and BET analysis. The composite achieved a maximum CO2 adsorption capacity of 291.70 mg/g at 298 K and 8.7 bar, with an optimal GO-MgO ratio of 1:1 and PEI at 3 wt%. Operating parameters such as temperature, pressure, and PEI concentration were examined and optimized using response surface methodology with a Box–Behnken design (RSM-BBD). Analysis of variance indicated that all input variables significantly affected the CO2 uptake process. The strong correlation between the CO2 uptake process and the model was demonstrated by an R² value of 0.9946. Isotherm and kinetic studies revealed that the Sips and Pseudo second-order models best represented the CO2 adsorption behavior. Furthermore, thermodynamic analysis indicated that the process was exothermic, spontaneous, and physical in nature. Additionally, recyclability tests showed only a small reduction in CO2 adsorption efficiency after 20 cycles, suggesting promising performance for industrial applications.

在本研究中，合成了氧化石墨烯、氧化镁和聚乙烯亚胺（GO/MgO/PEI）的复合材料，并将其作为一种新型的CO2捕集吸附剂。采用XRD， FTIR, FE-SEM， TGA和BET分析对材料进行了表征。该复合材料在298 K和8.7 bar条件下的最大CO2吸附量为291.70 mg/g，最佳GO-MgO比为1:1，PEI为3 wt%。采用Box-Behnken设计（RSM-BBD）响应面法对温度、压力和PEI浓度等操作参数进行了检测和优化。方差分析表明，所有输入变量对CO2吸收过程均有显著影响。CO2吸收过程与模型之间存在较强的相关性，R²值为0.9946。等温线和动力学研究表明，Sips和伪二阶模型最能反映CO2的吸附行为。此外，热力学分析表明，该过程是放热的、自发的、物理的。此外，可回收性测试表明，经过20次循环后，CO2吸附效率仅略有下降，这表明其具有良好的工业应用前景。

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引用次数: 0

Synergistic mechanism of CO₂-soluble surfactant dissolution and foam formation under high-pressure conditions 高压条件下CO 2可溶性表面活性剂溶解与泡沫形成的协同机理

IF 8.4 2区工程技术 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of CO2 Utilization

Pub Date : 2025-10-10 DOI: 10.1016/j.jcou.2025.103239

Yong Liu , Junhui Bai , Yubo Lan , Jiang Zhang , Sen Liu , Jian Wang , Fajun Zhao

CO₂ foam flooding is a promising enhanced oil recovery (EOR) technique for improving sweep efficiency and mitigating gas channeling in heterogeneous reservoirs and the solubility behavior of surfactants plays a critical role in determining foam formation and stability. In this study, a representative CO₂-soluble surfactant was investigated under high-pressure conditions. Solubility tests, foam performance evaluation, and interfacial tension measurements were conducted to systematically examine the effects of surfactant solubility and dissolution rate on foam volume and stability. The results showed that at 60 °C and 22 MPa, the surfactant exhibited a CO₂-phase solubility of up to 2.4 %, which decreased to approximately 1.1 % at 90 °C under the same pressure. As the pressure increased from 8 MPa to 22 MPa, the foam half-life extended from 70 min to nearly 500 min, and the foam comprehensive index increased from 1000 mL·min to over 4000 mL·min, indicating significant performance enhancement. Additionally, as the surfactant concentration increased from 0 % to 1.2 %, interfacial tension decreased substantially, and the minimum miscibility pressure (MMP) dropped from 31.4 MPa to 27.6 MPa. Further analysis revealed that the surfactant improves foam film formation and stability through a synergistic mechanism involving “dissolution–transport–precipitation–interfacial activity regulation.” These findings provide both theoretical insights and practical guidance for the design and screening of efficient surfactants in CO₂ foam flooding applications.

CO 2泡沫驱是一种很有前途的提高采收率（EOR）技术，可以提高波及效率，减轻非均质油藏中的气窜，而表面活性剂的溶解行为对泡沫的形成和稳定性起着关键作用。在高压条件下，研究了一种具有代表性的CO 2可溶性表面活性剂。通过溶解度测试、泡沫性能评估和界面张力测试，系统地考察了表面活性剂溶解度和溶解速率对泡沫体积和稳定性的影响。结果表明，在60℃和22 MPa下，表面活性剂的CO₂相溶解度高达2.4 %，在相同压力下，在90℃时，其CO₂相溶解度降至约1.1 %。当压力从8 MPa增加到22 MPa时，泡沫半衰期从70 min延长到近500 min，泡沫综合指数从1000 mL·min增加到4000 mL·min以上，性能显著增强。此外，当表面活性剂浓度从0 %增加到1.2 %时，界面张力显著降低，最小混相压力（MMP）从31.4 MPa下降到27.6 MPa。进一步的分析表明，表面活性剂通过“溶解-运输-沉淀-界面活性调节”的协同机制改善了泡沫膜的形成和稳定性。这些发现为CO₂泡沫驱中高效表面活性剂的设计和筛选提供了理论见解和实践指导。

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引用次数: 0

A comprehensive thermodynamic equilibrium analysis of direct CO2 hydrogenation to light olefins product 二氧化碳直接加氢制轻烯烃的综合热力学平衡分析

IF 8.4 2区工程技术 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of CO2 Utilization

Pub Date : 2025-10-10 DOI: 10.1016/j.jcou.2025.103238

Farshid Sobhani Bazghaleh, Jafar Towfighi Darian, Yosef Niktab, Masoud Safari Yazd

Thermodynamic equilibrium analysis is a powerful tool for assessing the feasibility of chemical reactions and product distributions under different operating conditions. This study investigates the feasibility and intrinsic nature of each possible reaction in CO₂ hydrogenation using the equilibrium constant (K) method and calculating thermodynamic parameters. In addition, the equilibrium product distribution and CO₂ conversion of CO₂ hydrogenation to light olefins (CTO) process determined at temperature range of 200–400℃, pressure of 1–50 bar, and different H₂/CO₂ feed ratios (1, 2, 3, and 4) using Gibbs free energy (GFE) minimization method. The results indicate that, elevated temperatures strongly promote the formation of light olefins while effectively suppressing coke deposition, pressure exerts a moderate enhancing effect, and a higher H₂/CO₂ ratio, particularly at lower temperatures, significantly reduces coke formation while having only a minor influence on light olefins selectivity. In contrast, CO₂ conversion decreases markedly with increasing temperature, while higher pressure and elevated H₂/CO₂ ratios enhance the conversion. Ultimately, the maximum selectivity of light olefins (1.22 ×10⁻⁷) was obtained at 400℃, 50 bar, and H₂/CO₂ = 3, under which coke formation was completely suppressed, although the corresponding CO₂ conversion was only 7.6 %. These findings highlight not only the intrinsic nature of the CTO process and the influence of operating conditions on its equilibrium product distribution, but also provide valuable guidance for catalyst development in the absence of extensive experiments.

热力学平衡分析是评估不同操作条件下化学反应的可行性和产物分布的有力工具。本研究利用平衡常数(K)法和热力学参数的计算，探讨了CO2加氢过程中各种可能反应的可行性和内在性质。此外，利用Gibbs自由能（GFE）最小化法，在温度200 ~ 400℃、压力1 ~ 50 bar和不同H2/CO2进料比（1、2、3、4）条件下，测定了CO2加氢制轻烯烃（CTO）过程的平衡产物分布和CO2转化率。结果表明，高温对轻烯烃的生成有较强的促进作用，同时能有效抑制焦炭的沉积；压力对轻烯烃沉积有中等的促进作用；较高的H2/CO2比，特别是在较低温度下，能显著减少焦炭的生成，而对轻烯烃的选择性影响较小。随着温度的升高，CO2转化率显著降低，而压力的升高和H2/CO2比的升高则会促进CO2转化率的提高。最终，在400℃，50 bar, H2/CO2 = 3条件下，轻烯烃的选择性达到最大（1.22 ×10−7），在此条件下，焦炭的生成完全被抑制，但相应的CO2转化率仅为7.6% %。这些发现不仅突出了CTO过程的内在性质和操作条件对其平衡产物分布的影响，而且在缺乏大量实验的情况下为催化剂的开发提供了有价值的指导。

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引用次数: 0

Understanding heterogeneous Zn-gallate catalyzed copolymerization of propylene oxide and CO2 没食子酸锌催化环氧丙烷与二氧化碳共聚的研究

IF 8.4 2区工程技术 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of CO2 Utilization

Pub Date : 2025-10-09 DOI: 10.1016/j.jcou.2025.103241

Kihyuk Sung , Hye Jeong Joe , Changsu Ha , Hee-Seong Yang , In-Hwan Lee , Seok Ki Kim , Hye-Young Jang

We investigated the polymerization mechanism of a highly active heterogeneous Zn-gallate catalyst used for propylene oxide (PO) homopolymerization and PO/CO₂ copolymerization. The molecular weights of poly(propylene oxide) (PPO) and poly(propylene carbonate) (PPC) can be controlled by varying the ratio of chain transfer agents (CTAs) to PO. CTAs of varying acidity and structure provided insight into their interaction with catalytic sites. Theoretical calculations on a heterogeneous zinc hydroxide slab model for Zn-gallate revealed that polymerization is initiated by the reaction of PO with a hydroxyl group located within the zinc hydroxide lattice. Further energy barrier calculations and polymerizations at varying CO₂ pressures explained the kinetic preference for PPC formation over PPO at high CO₂ pressure.

研究了一种用于环氧丙烷（PO）均聚和PO/CO2共聚的高活性非均相没食子酸锌催化剂的聚合机理。通过改变链转移剂（cta）与PO的比例，可以控制聚环氧丙烷（PPO）和聚碳酸丙烯酯（PPC）的分子量。不同酸度和结构的cta提供了它们与催化位点相互作用的见解。对未食子酸锌非均相氢氧化锌平板模型的理论计算表明，聚合是由PO与位于氢氧化锌晶格内的羟基反应引发的。进一步的能量势垒计算和不同CO2压力下的聚合反应解释了高CO2压力下PPC形成的动力学偏好。

引用次数: 0