Journal of CO2 Utilization最新文献

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Dimensionless automated machine learning for identifying operating correlations in plasma-catalyzed CO2 hydrogenation to CH3OH 用于识别等离子体催化CO2加氢到CH3OH的操作相关性的无量纲自动机器学习
IF 8.6 2区 工程技术
Journal of CO2 Utilization Pub Date : 2026-10-01 Epub Date: 2026-10-09 DOI: 10.1016/j.jcou.2026.103587
Daqian Zhu, Yiming Yao, Zeming Zhang, He Zhang, Yunzhu An, Liguang Dou, Shuai Zhang, Cheng Zhang, Jie Pan, Tao Shao
{"title":"Dimensionless automated machine learning for identifying operating correlations in plasma-catalyzed CO2 hydrogenation to CH3OH","authors":"Daqian Zhu,&nbsp;Yiming Yao,&nbsp;Zeming Zhang,&nbsp;He Zhang,&nbsp;Yunzhu An,&nbsp;Liguang Dou,&nbsp;Shuai Zhang,&nbsp;Cheng Zhang,&nbsp;Jie Pan,&nbsp;Tao Shao","doi":"10.1016/j.jcou.2026.103587","DOIUrl":"10.1016/j.jcou.2026.103587","url":null,"abstract":"<div><div>As an emerging route to achieving carbon neutrality, plasma-catalyzed CO<sub>2</sub> hydrogenation to CH<sub>3</sub>OH faces challenges in defining suitable operating conditions and achieving industrial implementation. To address these issues effectively, dimensional analysis provides a promising quantitative approach for optimizing such reaction systems. Dimensional analysis enables the extraction of dimensionless numbers from complex physical systems, providing a compact representation of coupled operating variables. This research proposes a dimensionless automated machine learning (AML) framework based on Bayesian optimization (BO) to identify candidate dimensionless groups and empirical operating correlations from heterogeneous literature-derived experimental data. Datasets are constructed by data augmentation and completion for dimensionless analysis. Models built on the selected dimensionless groups achieve a maximum R<sup>2</sup> of 0.92, and their residuals are centered near zero with a bias of 0.01. The selected dimensionless numbers show clear correlations with CO<sub>2</sub> conversion, CH<sub>3</sub>OH selectivity and CH<sub>3</sub>OH yield in plasma-catalyzed CO<sub>2</sub> hydrogenation to CH<sub>3</sub>OH. Overall, the framework provides compact dimensionless operating maps for methanol-oriented operating-condition screening and offers a quantitative reference for prioritizing conditions in subsequent experiments.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"112 ","pages":"Article 103587"},"PeriodicalIF":8.6,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149154021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Outstanding performance of low-metal-content Rh/Al2O3 catalysts structured on metallic substrates in the dry and combined reforming of methane 金属基质结构低金属含量Rh/Al2O3催化剂在甲烷干重整和组合重整中表现优异
IF 8.6 2区 工程技术
Journal of CO2 Utilization Pub Date : 2026-10-01 Epub Date: 2026-10-09 DOI: 10.1016/j.jcou.2026.103589
Andrea Navarro-Puyuelo, Inés Reyero, Oihane Sanz, Fernando Bimbela, Mario Montes, Luis M. Gandía
{"title":"Outstanding performance of low-metal-content Rh/Al2O3 catalysts structured on metallic substrates in the dry and combined reforming of methane","authors":"Andrea Navarro-Puyuelo,&nbsp;Inés Reyero,&nbsp;Oihane Sanz,&nbsp;Fernando Bimbela,&nbsp;Mario Montes,&nbsp;Luis M. Gandía","doi":"10.1016/j.jcou.2026.103589","DOIUrl":"10.1016/j.jcou.2026.103589","url":null,"abstract":"<div><div>Low-Rh-loading (0.15 wt%) alumina-supported catalysts structured on FeCrAl alloy monoliths and foams with different cell densities and porosities were developed for the dry and combined (O<sub>2</sub>-fed) reforming of methane at 700 °C and 150 N L CH<sub>4</sub>·(g<sub>cat</sub>·h)<sup>−1</sup>. A facile all-in-one slurry formulation was used to washcoat the substrates. In both dry and combined reforming, foam-based catalysts achieved higher CH<sub>4</sub> and CO<sub>2</sub> conversions as well as higher H<sub>2</sub> and CO yields than parallel-channel monoliths. For dry reforming, substrates with the lowest cell densities and, consequently, the highest porosities, produced the most active dry reforming catalysts. This behavior was attributed to their lower volumetric thermal conductivities, which likely provide more favourable operating conditions for this highly endothermic reaction. In contrast, performance differences among structured catalysts were less pronounced in combined reforming, owing to its lower net thermal demand resulting from the contribution of exothermic methane oxidation. Foam-structured catalysts exhibited an excellent balance between CH<sub>4</sub> and CO<sub>2</sub> conversions at space velocities, normalized per mole of active metal, more than two orders of magnitude higher than those reported for the most active catalyst in the literature. These results demonstrate the strong potential of low-Rh-loading structured catalysts for the development of industrially relevant methane and biogas reforming technologies.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"112 ","pages":"Article 103589"},"PeriodicalIF":8.6,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149154028","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
NADH-recycling and NADH-free strategies for formate dehydrogenase-driven electrocatalytic CO2 reduction 甲酸脱氢酶驱动的电催化CO2还原的nadh回收和无nadh策略
IF 8.6 2区 工程技术
Journal of CO2 Utilization Pub Date : 2026-10-01 Epub Date: 2026-10-02 DOI: 10.1016/j.jcou.2026.103583
Jiin Choi, Yerin Bang, Keerthana Shanmuganathan, Sieun Kim, Seung-Ryong Kwon, Seol Baek
{"title":"NADH-recycling and NADH-free strategies for formate dehydrogenase-driven electrocatalytic CO2 reduction","authors":"Jiin Choi,&nbsp;Yerin Bang,&nbsp;Keerthana Shanmuganathan,&nbsp;Sieun Kim,&nbsp;Seung-Ryong Kwon,&nbsp;Seol Baek","doi":"10.1016/j.jcou.2026.103583","DOIUrl":"10.1016/j.jcou.2026.103583","url":null,"abstract":"<div><div>Formate dehydrogenases (FDHs) are highly selective and sustainable biocatalysts for the electrochemical reduction of carbon dioxide (CO<sub>2</sub>) to formate, a promising energy carrier and industrial feedstock. However, the requirement for costly NADH, <em>i.e</em>., the reduced form of nicotinamide adenine dinucleotide (NAD<sup>+</sup>), as a cofactor, combined with the relatively sluggish kinetics of NAD-dependent FDHs for CO<sub>2</sub> reduction, remains a significant bottleneck for their large-scale industrial implementation. To address these limitations, this review examines two main strategies. The first focuses on efficient NADH regeneration <em>via</em> photocatalytic, enzymatic, and electrochemical approaches in enzymatic CO<sub>2</sub> reduction systems, thereby reducing overall NADH consumption. The second explores NADH-independent solutions, including the replacement of natural NADH with artificial cofactors, often supported by synergistic strategies such as enzyme immobilization and electron transfer pathway engineering. This approach also involves the development of cofactor-free, direct electron transfer (DET) systems enabled by electrode-enzyme engineering for NAD-independent FDHs. Collectively, these strategies hold promise for overcoming the economic and mechanistic bottlenecks of FDH-based electrocatalytic CO<sub>2</sub> reduction. Insights gained <em>via</em> a more detailed understanding of FDH-catalyzed CO<sub>2</sub> reduction mechanisms are expected to provide valuable guidance for the future design of efficient, scalable, and sustainable CO<sub>2</sub> reduction technologies.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"112 ","pages":"Article 103583"},"PeriodicalIF":8.6,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149154019","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
An integrated assessment of CO₂ mineralization storage potential, injectivity, and source–sink matching in Changbai Mountain Basalts, Northeast China 长白山玄武岩CO 2矿化储存潜力、注入性及源汇匹配综合评价
IF 8.6 2区 工程技术
Journal of CO2 Utilization Pub Date : 2026-10-01 Epub Date: 2026-10-06 DOI: 10.1016/j.jcou.2026.103584
Lianghan Cong, Zhihao Gao, Shijia Ma, Shuaiyi Lu, Pan Jiang, Long Wang, Xiaoshu Lü
{"title":"An integrated assessment of CO₂ mineralization storage potential, injectivity, and source–sink matching in Changbai Mountain Basalts, Northeast China","authors":"Lianghan Cong,&nbsp;Zhihao Gao,&nbsp;Shijia Ma,&nbsp;Shuaiyi Lu,&nbsp;Pan Jiang,&nbsp;Long Wang,&nbsp;Xiaoshu Lü","doi":"10.1016/j.jcou.2026.103584","DOIUrl":"10.1016/j.jcou.2026.103584","url":null,"abstract":"<div><div>Basalt mineralization offers durable CO₂ storage, yet regional assessments remain sensitive to formation geometry, connected pore volume and injection mobility. We present a regional screening assessment of the Changbai Mountain basalts in Northeast China. Among the assessed units, the Junjianshan Formation is the most promising because of its mafic composition, locally substantial thickness and vesicular–fractured character. A 100,000-realisation Monte Carlo analysis using formation-specific thickness and basalt-analogue connected-porosity and carbonate-occupancy distributions gives 0.14–0.45 Mt CO₂ km⁻² (P10–P90; median 0.27 Mt km⁻²). Mapping products delineate different geological footprints; separate 100, 200 and 400 km² assessed-area scenarios therefore give 0.014–0.181 Gt across the combined P10–P90 range. A transient line-source model gives 0.006–0.162 Mt CO₂ yr⁻¹ per well at the reference relative permeability across 5–150 mD, and precipitation sensitivities reduce the 50 mD reference rate from 0.057 to 0.036–0.050 Mt yr⁻¹ . Pressure, geomechanical, water, cost and logistics screens define the measurements required for site appraisal.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"112 ","pages":"Article 103584"},"PeriodicalIF":8.6,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149154030","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Assessing biogenic carbon dioxide resource for synthetic e-fuel production to decarbonise shipping 评估用于合成电子燃料生产的生物二氧化碳资源,以使航运脱碳
IF 8.6 2区 工程技术
Journal of CO2 Utilization Pub Date : 2026-10-01 Epub Date: 2026-09-29 DOI: 10.1016/j.jcou.2026.103582
Asif Tanvir Bhuiya, Nathan Gray, Richard O'Shea, Anga Hackula, Soumitra Pati, Archishman Bose, David M. Wall, Jerry D. Murphy
{"title":"Assessing biogenic carbon dioxide resource for synthetic e-fuel production to decarbonise shipping","authors":"Asif Tanvir Bhuiya,&nbsp;Nathan Gray,&nbsp;Richard O'Shea,&nbsp;Anga Hackula,&nbsp;Soumitra Pati,&nbsp;Archishman Bose,&nbsp;David M. Wall,&nbsp;Jerry D. Murphy","doi":"10.1016/j.jcou.2026.103582","DOIUrl":"10.1016/j.jcou.2026.103582","url":null,"abstract":"<div><div>A high-level assessment of the production potential and costs of three synthetic e-fuels, methane, methanol and Fischer–Tropsch diesel, derived from renewable hydrogen and biogenic carbon dioxide (CO<sub>2</sub>) was conducted for maritime transport in the EU and Ireland for 2050. Biogenic CO<sub>2</sub> sources included by-products from biomethane production and ethanol fermentation (priced at €30/tonne), and emissions from biomass combustion (€80/tonne). Direct air carbon capture (€400/tonne) was assessed as a supplementary carbon source. The analysis evaluates CO<sub>2</sub> availability, fuel production potential, hydrogen and electrolysis requirements, and levelised fuel costs relative to projected maritime energy demand of 705 TWh in the EU and 3.86 TWh in Ireland. Based on the assumptions used, total theoretical biogenic CO<sub>2</sub> enables methane and methanol production exceeding projected EU maritime energy demand. In contrast, Fischer–Tropsch diesel production potential from biogenic CO<sub>2</sub> yields only 59% of projected demand, requiring supplementary direct air carbon capture. Methanol recorded the lowest modelled levelised production cost at €113/MWh. Fischer–Tropsch diesel was significantly more expensive (€312/MWh) due to higher hydrogen and CO<sub>2</sub> requirements, lower carbon utilisation and broader product distribution. Biogenic CO<sub>2</sub> availability for the maritime sector may decrease due to competition from other sectors, such as aviation, and limited access to point sources. If the biogenic CO<sub>2</sub> resource available to maritime falls to 50% for methanol or 40% for methane, direct air carbon capture becomes necessary to meet EU maritime fuel demand. The findings demonstrate how CO<sub>2</sub> source, cost and availability influence synthetic maritime fuel production potential and costs.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"112 ","pages":"Article 103582"},"PeriodicalIF":8.6,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149154020","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Conceptual process design for producing electro-sustainable aviation fuel (e-SAF) from carbon dioxide and green hydrogen 从二氧化碳和绿色氢中生产电可持续航空燃料(e-SAF)的概念工艺设计
IF 8.6 2区 工程技术
Journal of CO2 Utilization Pub Date : 2026-10-01 Epub Date: 2026-10-08 DOI: 10.1016/j.jcou.2026.103586
Sheng-Chi Lien, Tzu-Wei Wang, Zhen-Xian Dai, Chong Wei Ong, Shu-Yu Lin, Wei-Jyun Wang, Jeffrey Chi-Sheng Wu, Cheng-Liang Chen
{"title":"Conceptual process design for producing electro-sustainable aviation fuel (e-SAF) from carbon dioxide and green hydrogen","authors":"Sheng-Chi Lien,&nbsp;Tzu-Wei Wang,&nbsp;Zhen-Xian Dai,&nbsp;Chong Wei Ong,&nbsp;Shu-Yu Lin,&nbsp;Wei-Jyun Wang,&nbsp;Jeffrey Chi-Sheng Wu,&nbsp;Cheng-Liang Chen","doi":"10.1016/j.jcou.2026.103586","DOIUrl":"10.1016/j.jcou.2026.103586","url":null,"abstract":"<div><div>This study investigates the production of synthetic crude oil (syncrude) as an intermediate for producing electro-sustainable aviation fuel (e-SAF) utilizing captured carbon dioxide (<em>CO₂</em>) and hydrogen (<em>H</em><sub><em>2</em></sub>) from green electricity electrolysis via Fischer-Tropsch (FT) synthesis. A process model was developed using Aspen Plus®, integrating the steam reforming (STR), the reverse water-gas shift (RWGS), and the FT reaction units to evaluate the technical feasibility of the syncrude production. The syncrude is upgraded via hydrogenation (HG) to saturate olefins into stable alkanes, followed by two distillation columns for product fractionation. The primary e-SAF components (<em>C</em><sub><em>7</em></sub><em>-C</em><sub><em>16</em></sub>) are subjected to isomerization to meet the freezing point specifications, while the heavy waxes (<em>C₁</em><sub><em>6</em></sub><em>⁺</em>) are processed in a hydrocracking (HC) reactor and recycled back to the distillation column to enhance yield of <em>C</em><sub><em>7</em></sub><em>-C</em><sub><em>16</em></sub> hydrocarbons. The light hydrocarbons <em>C</em><sub><em>1</em></sub><em>–C</em><sub><em>5</em></sub> (<em>C</em><sub><em>6</em></sub><em>-</em>) recovered from the distillation columns and the FT reactor are directed to the STR reactor to regenerate syngas. At a base-case electricity price of 30 $/MWh, the levelized e-SAF production cost is estimated at 1133 $/kL, approximately 86% higher than that of conventional jet fuel. Overall, the proposed pathway provides a technically viable route for e-SAF production with the potential to reduce the carbon intensity of aviation fuels and contribute to aviation decarbonization.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"112 ","pages":"Article 103586"},"PeriodicalIF":8.6,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149154029","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
High-temperature calcination-induced Cu–Al–O precursor environments enable accessible Cu sites in Cu/Al2O3 catalysts for the reverse water–gas shift reaction 高温煅烧诱导的Cu - al - o前驱体环境使Cu/Al2O3催化剂中的Cu位点可达,用于逆向水气转换反应
IF 8.6 2区 工程技术
Journal of CO2 Utilization Pub Date : 2026-10-01 Epub Date: 2026-10-03 DOI: 10.1016/j.jcou.2026.103585
Dojun Kim, Gang Min Lee, Hye Sun Shin, Cheonwoo Jeong, Chungwoo Lee, Myung-gi Seo, Kwan-Young Lee
{"title":"High-temperature calcination-induced Cu–Al–O precursor environments enable accessible Cu sites in Cu/Al2O3 catalysts for the reverse water–gas shift reaction","authors":"Dojun Kim,&nbsp;Gang Min Lee,&nbsp;Hye Sun Shin,&nbsp;Cheonwoo Jeong,&nbsp;Chungwoo Lee,&nbsp;Myung-gi Seo,&nbsp;Kwan-Young Lee","doi":"10.1016/j.jcou.2026.103585","DOIUrl":"10.1016/j.jcou.2026.103585","url":null,"abstract":"<div><div>High-temperature calcination was investigated as a precursor-engineering strategy to enhance Cu-site accessibility in Cu/Al<sub>2</sub>O<sub>3</sub> catalysts for the reverse water–gas shift reaction. Cu/Al<sub>2</sub>O<sub>3</sub> catalysts with different Cu loadings were calcined at 950 °C, and a 15 wt% Cu catalyst calcined at 600 °C was prepared for comparison. Although 950 °C calcination decreased the specific surface area, XRD, Raman spectroscopy, and H<sub>2</sub>-TPR showed that it diminished crystalline CuO-like features and generated strongly interacting Cu–Al–O precursor environments. After H<sub>2</sub> reduction, 15Cu/Al<sub>2</sub>O<sub>3</sub>(950 °C) exhibited weaker metallic Cu reflections and less localized Cu-containing domains than 15Cu/Al<sub>2</sub>O<sub>3</sub>(600 °C). N<sub>2</sub>O titration further revealed that 15Cu/Al<sub>2</sub>O<sub>3</sub>(950 °C) had the highest N<sub>2</sub>O consumption of 47.5 μmol g<sub>cat</sub><sup>−1</sup>, approximately 4.2 times higher than that of 15Cu/Al<sub>2</sub>O<sub>3</sub>(600 °C), indicating a larger population of accessible N<sub>2</sub>O-reactive reduced Cu sites. Consequently, 15Cu/Al<sub>2</sub>O<sub>3</sub>(950 °C) showed the highest CO<sub>2</sub> conversion at 500 °C under the screening conditions while maintaining approximately 100% CO selectivity. Under the high-space-velocity conditions used for kinetic analysis, however, this catalyst exhibited a moderately higher apparent activation energy (35.7 vs. 27.2 kJ mol<sup>−1</sup>) and lower site-normalized TOFs than 15Cu/Al<sub>2</sub>O<sub>3</sub>(600 °C). Its higher mass-normalized activity at 500 °C is therefore attributed to its approximately 4.2-fold larger population of accessible Cu sites, which more than compensated for its lower activity per accessible site.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"112 ","pages":"Article 103585"},"PeriodicalIF":8.6,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149154031","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Bridging molecular interactions and macroscopic thermodynamics in deep eutectic solvents for CO₂ capture 桥接分子相互作用和宏观热力学在深共晶溶剂CO₂捕获
IF 8.4 2区 工程技术
Journal of CO2 Utilization Pub Date : 2026-06-01 Epub Date: 2026-05-25 DOI: 10.1016/j.jcou.2026.103456
Alberto Gutiérrez , Hoda Moslehi , Santiago Aparicio , Sayed Mostafa Hosseini
{"title":"Bridging molecular interactions and macroscopic thermodynamics in deep eutectic solvents for CO₂ capture","authors":"Alberto Gutiérrez ,&nbsp;Hoda Moslehi ,&nbsp;Santiago Aparicio ,&nbsp;Sayed Mostafa Hosseini","doi":"10.1016/j.jcou.2026.103456","DOIUrl":"10.1016/j.jcou.2026.103456","url":null,"abstract":"<div><div>Deep eutectic solvents (DESs) offer a sustainable route to low-energy CO₂ capture owing to their tunable structure, low volatility, and recyclability. However, establishing clear relationships between molecular structure, thermophysical behaviour, and gas solubility remains essential for the rational design of next-generation DES-based capture systems. In this work, we integrate semi-empirical modeling with molecular dynamics (MD) simulations to describe the thermophysical properties and CO₂ solubility of three prototypical DESs—Reline, Glyceline, and Ethaline. A perturbed hard-sphere equation of state (PHS EoS) was applied to predict density, compressibility, and viscosity up to 100 MPa, while a revised μ–μ framework was used to correlate CO₂ solubilities over the temperature range 303–343 K. The PHS EoS provided accurate predictions of thermophysical properties, and the revised μ–μ model reproduced CO₂ solubilities with deviations below 10%. MD simulations revealed stable hydrogen-bond networks that promote CO₂ retention through a combination of physical and chemical interactions. Overall, this integrated and data-efficient approach bridges molecular-scale structure and macroscopic thermodynamics, providing a rational pathway for designing environmentally benign solvents for carbon capture and green separation processes.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"108 ","pages":"Article 103456"},"PeriodicalIF":8.4,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148185411","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}
引用次数: 0
Mechanistic insights into defect-mediated Cu-CrO2 interfaces for selective CO2 electroreduction to ethanol 缺陷介导的Cu-CrO2界面对选择性CO2电还原乙醇的机理研究
IF 8.4 2区 工程技术
Journal of CO2 Utilization Pub Date : 2026-06-01 Epub Date: 2026-05-26 DOI: 10.1016/j.jcou.2026.103469
Masoud Safari Yazd , Mohammadreza Omidkhah , Mahmoud Moharrami , Farshid Sobhani Bazghaleh , Hamidreza Rahmani , Azam Akbari
{"title":"Mechanistic insights into defect-mediated Cu-CrO2 interfaces for selective CO2 electroreduction to ethanol","authors":"Masoud Safari Yazd ,&nbsp;Mohammadreza Omidkhah ,&nbsp;Mahmoud Moharrami ,&nbsp;Farshid Sobhani Bazghaleh ,&nbsp;Hamidreza Rahmani ,&nbsp;Azam Akbari","doi":"10.1016/j.jcou.2026.103469","DOIUrl":"10.1016/j.jcou.2026.103469","url":null,"abstract":"<div><div>The selective CO<sub>2</sub> electroreduction (CO<sub>2</sub>RR) into multi-carbon oxygenates represents a promising route toward carbon-neutral fuel synthesis but remains challenged by poor selectivity and high energy barriers on conventional Cu catalysts. Here, we design a defect-engineered Cu-CrO<sub>2</sub> (CCr) catalyst that exhibits a moderate metal-support interaction (MSI) capable of tuning the surface electronic structure, facilitating charge transfer, and stabilizing key oxygenated intermediates. Experimental and theoretical analyses reveal the cooperative role of CrO<sub>2</sub> in modulating Cu’s redox behavior and oxygen-vacancy chemistry. XPS and O 1 s spectra demonstrate a threefold increase in reduced Cu<sup>0</sup>&amp;Cu<sup>+</sup> species and an O<sub>V</sub>/O<sub>L</sub> ratio of 2.3, while DRS shows band-gap narrowing from 2.9 to 2.2 eV, evidencing interfacial charge delocalization. DFT calculations confirm that the Cu-CrO<sub>2</sub> interface lowers interfacial interaction energy (E<sub>int</sub> = 8002 cal mol<sup>−1</sup>) relative to Cu-CuO<sub>2</sub> (8212 cal mol<sup>−1</sup>) and promotes defect-assisted charge transfer across Cu-O-Cr linkages. Electrochemical measurements demonstrate a lower onset potential (-0.88 V vs Ag/AgCl) and smaller overpotential (0.64 V) for CCr, together with a C<sub>2</sub> Faradaic efficiency of 78.5% and an exceptional ethanol selectivity of 52.9%, compared to 27.4% for Cu. DFT-derived energy maps show that CrO<sub>2</sub> promotion deepens the thermodynamic stabilization (ΔE ≪ 0) of oxygen-retaining intermediates, thereby redirecting the reaction network from C-O bond cleavage (ethylene) to O-retaining hydrogenation (ethanol). Together, experiment and computation establish that defect-mediated moderate MSI, realized through Cu-CrO<sub>2</sub> interfacial coupling, optimizes charge transport, accelerates proton-coupled electron transfer (PCET), and selectively stabilizes oxygenates. This mechanistic insight provides a general design strategy for engineering oxide-promoted Cu catalysts that achieve efficient, durable, and ethanol-oriented CO<sub>2</sub> electroreduction.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"108 ","pages":"Article 103469"},"PeriodicalIF":8.4,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148185410","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}
引用次数: 0
Heterogeneous cerium phosphate catalyst for the alternating copolymerization of carbon dioxide and epoxide 二氧化碳与环氧化物交替共聚的多相磷酸铈催化剂
IF 8.4 2区 工程技术
Journal of CO2 Utilization Pub Date : 2026-06-01 Epub Date: 2026-05-25 DOI: 10.1016/j.jcou.2026.103461
Masayoshi Honda, Hiroshi Sugimoto
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引用次数: 0
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