Journal of CO2 Utilization最新文献

{"title":"Band-edge alignment in ultra-narrow InAs1-xSbx photocathodes enabling selective solar-driven CO2-to-liquid conversion","authors":"Hoki Son ,&nbsp;Seungwan Woo ,&nbsp;Eungbeom Yeon ,&nbsp;Hyegyeong Hwang ,&nbsp;Eunbee Jung ,&nbsp;Daehwan Jung ,&nbsp;Ho Won Jang ,&nbsp;Won Jun Choi ,&nbsp;Jinsung Kwak","doi":"10.1016/j.jcou.2026.103314","DOIUrl":"10.1016/j.jcou.2026.103314","url":null,"abstract":"<div><div>Selective photoelectrochemical CO₂ reduction technologies typically rely on wide-bandgap semiconductors, which provide sufficient photovoltage but low solar utilization. In this study, we demonstrate that the absolute band-edge alignment, rather than the bandgap size, governs CO₂ reduction selectivity in the ultra-narrow-bandgap (&lt;0.5 eV) InAs_1-xSb_x photocathode. Single-phase zinc-blende alloys with tunable conduction and valence band positions, while maintaining high carrier mobility, are obtained via molecular beam epitaxy. Under 1-sun irradiation in CO₂-saturated bicarbonate, intermediate compositions (x ≈ 0.5–0.7) achieve a Faradaic efficiency of ∼70 % for C₁–C₂ oxygenates at −0.7 V vs. RHE, while suppressing H₂ evolution by a factor of more than 10 compared to InAs. UV photoelectron spectroscopy and DFT calculations reveal that antimony incorporation shifts both the conduction and valence band edges toward vacuum, thereby weakening H* adsorption and modulating interfacial energetics to favor multi-electron CO₂ reduction. This study presents a practical design framework that demonstrates how ultra-narrow-bandgap III–V alloys can enable efficient and selective CO₂-to-liquid conversion when their band alignment and surface energetics are precisely engineered.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"104 ","pages":"Article 103314"},"PeriodicalIF":8.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923588","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}

{"title":"Numerical simulation and optimization of a CO2 absorption tower using solution absorption method for capture","authors":"Fengqiang Miao ,&nbsp;Xinyu Wang ,&nbsp;Hao Wan ,&nbsp;Xiangming Zhao ,&nbsp;Linyang Zhang ,&nbsp;Feng Xu ,&nbsp;Dongdong Ren ,&nbsp;Jianxiang Guo","doi":"10.1016/j.jcou.2025.103303","DOIUrl":"10.1016/j.jcou.2025.103303","url":null,"abstract":"<div><div>The solution absorption method is one of the commonly used approaches in Carbon Capture, Utilization, and Storage. The performance and operating parameters of the absorption tower significantly affect CO₂ capture efficiency. This study investigated the impact of various input parameters and tower structure on carbon capture efficiency. Findings reveal that among variations in inlet temperatures for both gas and liquid phases, adjusting the absorbent liquid temperature markedly influences capture efficiency, while changes in flue gas inlet temperature have minimal impact. Observing gas-liquid velocity variations shows that reducing both velocities generally increases CO₂ capture efficiency; however, for MEA solutions, further reduction below 0.5 m/s leads to decreased efficiency. Additionally, a 10 % CO₂ concentration is more easily captured than higher concentrations. Research on packing layer structural characteristics indicates that porosity changes produce opposing effects, with an optimal porosity level of 36 %. Increasing tower height also enhances absorption capacity, with calculations identifying 7 m as the optimal height.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"103 ","pages":"Article 103303"},"PeriodicalIF":8.4,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145797954","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}

{"title":"Sensitivity analysis of the H2S breakthrough curve in a column packed with type 13X zeolite: Parametric study of pressure swing adsorption process for CO2 separation and biomethane production","authors":"Jesse Y. Rumbo-Morales ,&nbsp;Felipe D.J. Sorcia-Vázquez ,&nbsp;Gerardo Ortiz Torres ,&nbsp;Alexis U. Salas Villalobos ,&nbsp;Carlos Alberto Torres-Cantero ,&nbsp;Manuela Calixto-Rodriguez ,&nbsp;Antonio Márquez Rosales ,&nbsp;Mayra G. Mena-Enriquez ,&nbsp;Mario A. Juarez ,&nbsp;Alan Cruz Rojas ,&nbsp;Miguel Beltrán-Escobar ,&nbsp;Jesús E. Valdez-Resendiz","doi":"10.1016/j.jcou.2025.103304","DOIUrl":"10.1016/j.jcou.2025.103304","url":null,"abstract":"<div><div>Biomethane is a renewable energy source obtained by purifying biogas, removing impurities such as H₂S and CO₂. The removal of H₂S is essential due to its toxicity and corrosiveness, protecting equipment and improving process efficiency. Pressure Swing Adsorption (PSA) is used to separate CO₂, which produces a methane-rich gas. This process is efficient, clean, and key to utilizing biogas as a substitute for natural gas. This study aims to perform a sensitivity analysis on the H₂S removal stage using a packed column with 13X zeolite, and to conduct a parametric study of the PSA process to identify input variables that significantly affect CO₂ adsorption and achieve high-purity biomethane (above 99%). Comparative results showed that a pressure of 10 <span><math><mrow><mi>b</mi><mi>a</mi><mi>r</mi></mrow></math></span> at a temperature of 298 <span><math><mi>K</mi></math></span> achieved the lowest H₂S removal (1100 <span><math><mrow><mi>p</mi><mi>p</mi><mi>m</mi></mrow></math></span>), in a period of 4000 <span><math><mi>s</mi></math></span>; however, the highest H₂S removal was achieved at 2 <span><math><mrow><mi>b</mi><mi>a</mi><mi>r</mi></mrow></math></span> and 440 <span><math><mi>K</mi></math></span>, reaching 1500 <span><math><mrow><mi>p</mi><mi>p</mi><mi>m</mi></mrow></math></span> removal in 900 <span><math><mi>s</mi></math></span>. In the case of CO₂ retention, the input variables that have the least effect on biomethane purity and that present the least adsorption of CO₂ were the feed pressure and purge pressure variables, achieving a biomethane purity between the ranges of 97.53 % and 98.86 % and adsorbing between 0.35 to 0.38 molar fraction using only 0.6 <span><math><mi>m</mi></math></span> of the total bed length. On the other hand, the input variables that achieved the highest adsorption capacity (0.5 molar fraction) were temperature and composition, achieving to use the longest length of the packed bed (0.8 <span><math><mi>m</mi></math></span>) and reaching a biomethane purity of 99.05%, which meets established international criteria to be used as biofuel.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"103 ","pages":"Article 103304"},"PeriodicalIF":8.4,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145797956","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}

{"title":"Enhanced CO2 capture rate and capacity through alkylation of polyethylenimines forming a microphase separation structure","authors":"Yuanzhu Long ,&nbsp;Yuanzhe Yan ,&nbsp;Hairong Yue ,&nbsp;Xingyi Xie","doi":"10.1016/j.jcou.2025.103292","DOIUrl":"10.1016/j.jcou.2025.103292","url":null,"abstract":"<div><div>Among organic amines, polyethylenimines (PEIs) have been widely utilized to functionalize various porous solid sorbents to capture CO₂, aiming to mitigate global warming. However, low CO₂ capacity (due to limited CO₂ diffusion) and CO₂-induced amine degradation hinder their commercialization. In this study, we developed a series of alkyl (C₄ to C₁₂) grafted PEIs. The optimized specimen, 1:9-C₁₂-25kPEI, in which 1 in 9 amine groups are alkylated with C₁₂ alkyl chains (PEI backbone <em>M</em>_n = 25k Da), demonstrated much higher CO₂ capacity (180 mg CO₂ per 1 g PEI) compared with the control specimen 25kPEI (10 mg CO₂ per 1 g PEI) at ambient temperature and pressure (14 °C and 100 % CO₂), with a 0.21-mm thick liquid specimen layer. The corresponding half capacity times (<em>t</em>_0.5) of the specimens were 8.8 and 43.7 s, respectively. The improved capture kinetics is due to the formation of a microphase separation structure in the alkylated PEI, where the continuous alkyl-dominated phase facilitates CO₂ diffusion into the bulk (about 70 μm in depth) to access amine groups in PEI-dominated nanodots (about 13 nm in diameter). Moreover, the rapid CO₂ capture consumes free amine groups quickly, avoiding CO₂-induced amine degradation in consecutive absorption-desorption cycles at 65 and 95 °C. The alkylated PEIs possess a strong capability to capture CO₂, insensitive to capture temperature (14–65 °C) and the mesoporous structure of solid supports. They are suitable for capturing CO₂ across a wide temperature range and at various CO₂ partial pressures (from air to post-combustion flue gases).</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"103 ","pages":"Article 103292"},"PeriodicalIF":8.4,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145749200","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}

{"title":"Recent advancements in thermocatalytic hydrogenation of syngas and carbon dioxide into LPG through heterogeneous catalysis","authors":"Haripal Singh Malhi ,&nbsp;Bantayehu Uba Uge ,&nbsp;Lenka Matějová","doi":"10.1016/j.jcou.2025.103290","DOIUrl":"10.1016/j.jcou.2025.103290","url":null,"abstract":"<div><div>Liquefied petroleum gas (LPG), primarily composed of propane and butane, is a versatile, clean-burning fuel with lower CO₂ emissions compared to coal and oil. Conventionally produced as a byproduct of natural gas processing and crude oil refining, LPG faces sustainability challenges due to its dependency on fossil fuels. Recent advances in heterogeneous catalysis offer alternative pathways for LPG synthesis from syngas and CO₂ hydrogenation, presenting opportunities to diversify feedstocks and mitigate greenhouse gas emissions. This review critically examines both the direct route, involving a single-stage reactor, and the indirect route, using a two-stage reactor, for LPG production, with an emphasis on hybrid catalysts that couple methanol synthesis-active phases with acidic zeolites to enable sequential conversion. Particular attention is given to various metal-based catalysts, including Cu, Pd, In, Fe, and Zn, as well as catalyst design strategies such as core-shell structures, promoter incorporation, and zeolite modifications. The impact of operating parameters on activity, selectivity, and stability is also examined. A comparative analysis highlights the advantages of direct, one-step processes in terms of energy efficiency and scalability, while indirect, multi-step routes offer greater control over product distribution. Finally, the review outlines key challenges, including catalyst deactivation, water tolerance, and process integration, and discusses future directions toward sustainable, high-selectivity LPG production from renewable carbon resources.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"103 ","pages":"Article 103290"},"PeriodicalIF":8.4,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145693456","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}

{"title":"Utilizing CO2 mineralization and aluminate synergistic activation of metallurgical solid waste to produce highly reactive powders: Toward sustainable engineering materials","authors":"Tao Chen ,&nbsp;Ying Zhang ,&nbsp;Lingbo Dang ,&nbsp;Fang Jin ,&nbsp;Meng Song ,&nbsp;Qin Liu ,&nbsp;Xiang Zhu ,&nbsp;Zhong Han","doi":"10.1016/j.jcou.2025.103291","DOIUrl":"10.1016/j.jcou.2025.103291","url":null,"abstract":"<div><div>Carbonation treatment can improve the hydration reactivity of steel slag powders. However, the reaction rate and degree of CaCO₃ contained in carbonated steel slag powders were usually low, which cannot fully exert its hydration reactivity. This paper utilized a synergistic strategy of CO₂ mineralization and aluminate activation to fully stimulate the hydration reactivity of ladle furnace slag (LFS), and prepared highly reactive powders (HRPs). There was a significant synergistic hydration effect between carbonated LFS and MK. CaCO₃ in carbonated LFS and the active aluminum phase in MK could generate monocarbonate in the early - age hydration, while consuming Ca(OH)₂, which greatly refined the pores of cement-based materials and improved the interface structure between steel slag particles and matrix. At the age of 3 day, the compressive strength of cement mortar mixed with carbonated LFS was 2.1 MPa higher than that mixed with LFS. The addition of MK could increase this effect to 7.7 MPa. When the dosage reached 40 wt%, the compressive strength of composite cement at 3 day, 7 day, and 28 day was much higher than that of pure cement mortar. This article provides theoretical and technical support for exploring the characteristics and reaction mechanisms of Ca - containing alkaline solid waste and aluminum - rich solid waste, optimizing carbonation processes and composite schemes, and achieving sustainable development and carbon neutrality.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"103 ","pages":"Article 103291"},"PeriodicalIF":8.4,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145693458","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}

{"title":"Solar photothermo-catalytic CO2 conversion into methane: Effect of phyllosilicates on the performance of Ni-Zn-Al layered double hydroxide-derived catalysts","authors":"Luca Calantropo ,&nbsp;Eleonora La Greca ,&nbsp;Leonarda Francesca Liotta ,&nbsp;Giuliana Impellizzeri ,&nbsp;Antonino Gulino ,&nbsp;Angelo Ferlazzo ,&nbsp;Libera Vitiello ,&nbsp;Sabrina Carola Carroccio ,&nbsp;Salvatore Scirè ,&nbsp;Roberto Fiorenza","doi":"10.1016/j.jcou.2025.103302","DOIUrl":"10.1016/j.jcou.2025.103302","url":null,"abstract":"<div><div>The development of efficient catalysts for CO₂ utilization is a key challenge for industrial sustainability. This study explores the photothermo-catalytic methanation of CO₂ using Ni-Zn-Al Layered Double Hydroxide-derived (LDHd) catalysts modified with phyllosilicates (Montmorillonite K30 and Halloysite). LDH precursors were synthesized by co-precipitation and hydrothermal treatment, then calcined and reduced leading to the formation of mixed oxides and metallic Ni and Zn nanoparticles. Catalytic performances were evaluated at 1 atm and 350 °C. The Ni-Zn-Al LDHd catalyst achieved high CO₂ conversion (86 %) and CH₄ selectivity (&gt;99 %) under photothermo-catalytic conditions, outperforming commercial Ni systems. Incorporation of halloysite, thermally treated at 200 °C, further increased CO₂ conversion to 92 % with the same high CH₄ selectivity. This improved performance is attributed to enhanced surface area, optical absorption and moderate–strong basic sites from LDHd–Halloysite interaction. In contrast, Montmorillonite modification, despite cetyltrimethylammonium bromide (CTAB) intercalation, resulted in lower activity and selectivity, due to weaker basicity and ineffective LDHd interaction. The Ni-Zn-Al LDHd/halloysite catalyst exhibited excellent stability during 20 h of continuous photothermo-catalytic test at 350 °C. These results demonstrate the potential of phyllosilicate-modified LDH-derived catalysts, with low metals content, for efficient CO₂ methanation under solar irradiation.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"103 ","pages":"Article 103302"},"PeriodicalIF":8.4,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145797953","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}

{"title":"Application of highly dispersed copper catalysts in CO2 hydrogenation through surfactant introduction","authors":"I-Jeong Jeon ,&nbsp;Da-Bin Kang ,&nbsp;Jae-Hak Lim ,&nbsp;Ji-Hyeon Gong ,&nbsp;Chang-Hyeon Kim ,&nbsp;Min-Ju Kim ,&nbsp;Min-Jun Kim ,&nbsp;Kyung-Won Jeon ,&nbsp;Ik Seon Kwon ,&nbsp;Won-Jun Jang ,&nbsp;Chang Hyun Ko ,&nbsp;Jae-Oh Shim","doi":"10.1016/j.jcou.2025.103295","DOIUrl":"10.1016/j.jcou.2025.103295","url":null,"abstract":"<div><div>The CO₂ hydrogenation reaction is a promising route for mitigating greenhouse gas emissions by converting CO₂ into value-added carbon monoxide through the reverse water–gas shift (RWGS) process. In this study, a surfactant-assisted mechanochemical synthesis was developed to prepare highly dispersed Cu catalysts supported on MgCeO_x for the RWGS reaction. The combined use of CTAB (Hexadecyltrimethylammonium bromide, C₁₉H₄₂BrN) and Span®60 (Sorbitan monostearate, C₂₄H₄₆O₆) enabled simultaneous control of Cu dispersion, oxygen vacancy concentration, and Ce^3 + enrichment under solvent-minimized conditions. The optimized Cu@MgCeO_x_CS catalyst achieved 25 % CO₂ conversion and complete stability at 440 °C under a gas hourly space velocity (GHSV) of 50,000 h⁻¹ with an H₂/CO₂ ratio of 4:1. Enhanced redox coupling between Cu⁺/Cu² and Ce³⁺/Ce⁴⁺ was verified by precise X-ray analyses, confirming that Cu⁺ species act as the main active sites. This study demonstrates a scalable and energy-efficient route for the synthesis of uniformly mixed Cu–MgO–CeO₂ catalysts and provides mechanistic insight into the relationship between surface redox properties and RWGS performance.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"103 ","pages":"Article 103295"},"PeriodicalIF":8.4,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145749198","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}

{"title":"Toward sustainable catalysis: Anion-engineered metal-/halogen-free catalysts for efficient chemical fixation of low concentration CO2","authors":"Zhilei Dai ,&nbsp;Jing Zhang ,&nbsp;Yiling Tong ,&nbsp;Ning Zhou ,&nbsp;Songyao Liu ,&nbsp;Zhifeng Dai ,&nbsp;Yubing Xiong","doi":"10.1016/j.jcou.2025.103308","DOIUrl":"10.1016/j.jcou.2025.103308","url":null,"abstract":"<div><div>The efficient conversion of atmospheric CO₂ into high value-added chemicals remains a persistent challenge. In this study, a heterogeneous catalyst PD_xBpyOH with both metal-free and halogen-free properties and nucleophilic hydroxyl sites was developed for the cycloaddition reaction of CO₂ with epoxides. This catalyst was constructed by incorporating a bipyridine complex and a imidazolium salt into an organic polymer matrix, followed by anion exchange. The porosity structure of these catalysts were optimized by tuning the crosslinker DVB ratio (x = 0, 2, 3, 4). A series of characterizations confirmed that it had a hierarchical micro-mesoporous structure, and the specific surface area regulated by DVB improved the physical adsorption capacity of CO₂. Under the optimal conditions (80 mg catalyst, 60 °C, 1 atm CO₂, 48 h), PD₂BpyOH achieved 89 % conversion of epichlorohydrin. Furthermore, it maintained 85 % conversion in 96 h under simulated industrial flue gas (15 % CO₂/85 % N₂), demonstrating robust recyclability and activity for various epoxides. This catalytic system provides a new metal-free and halogen-free heterogeneous catalytic strategy for the utilization of low-concentration CO₂.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"103 ","pages":"Article 103308"},"PeriodicalIF":8.4,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145938414","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}

{"title":"Electrochemical production of urea using triatomic cluster/C2N catalysts: A DFT study","authors":"Ting Kong ,&nbsp;Kefan Zhou ,&nbsp;Jingnan Wang ,&nbsp;Qiyi Zhao ,&nbsp;Aizhen Liao ,&nbsp;Xiaoshuang Qiao","doi":"10.1016/j.jcou.2025.103298","DOIUrl":"10.1016/j.jcou.2025.103298","url":null,"abstract":"<div><div>Urea (NH₂CONH₂) plays a crucial role as both a nitrogen-based fertilizer and a key industrial raw material. Its conventional synthesis typically requires harsh conditions. In contrast, the electrocatalytic conversion of nitrogen (N₂) and carbon dioxide (CO₂) into urea has emerged as a promising alternative. However, achieving catalysts that offer both high activity and selectivity is still a huge challenge. This study utilizes density functional theory for investigating the electrochemical coupling between N₂ and CO₂ for the production of urea, specifically examining the performance of various transition metal clusters (from Groups IB and VIII) supported on C₂N catalysts. The results revealed that these catalysts demonstrate strong thermodynamic stability and effectively facilitate the co-adsorption of CO₂ and N₂. Notably, except Pd and Pt, most M₃/C₂N catalysts efficiently suppress the H₂ evolution reaction, preventing the excessive protonation of CO and the generation of ammonia, thus guaranteeing high selectivity for urea. In particular, Ru₃ and Os₃/C₂N catalysts demonstrate lower free energies and promote C-N coupling via *N₂ and *CO intermediates. Further evaluation of the electronic structure of Os₃/C₂N revealed an \"acceptance-donation\" mechanism that enhanced the activation of *CO₂ and *N₂, with the Os₃ cluster playing a crucial role. This research provides a new approach for electrochemically synthesizing urea and offers valuable insights into the design of advanced electrocatalysts.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"103 ","pages":"Article 103298"},"PeriodicalIF":8.4,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145749207","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}