Baiwei Ma , Wangxuan Chen , Wenxin Liu , Xiaoming Zhang , Pengjing Chen , Ping Li , Ning Huang , Xiaobin Lin , Mengyang Li , Mingli Jiao
{"title":"Furazan-based donor-acceptor covalent organic polymers for directional electron transfer via electron-rich effect from lone electron pairs of multiple heteroatoms and efficient photocatalysis","authors":"Baiwei Ma , Wangxuan Chen , Wenxin Liu , Xiaoming Zhang , Pengjing Chen , Ping Li , Ning Huang , Xiaobin Lin , Mengyang Li , Mingli Jiao","doi":"10.1016/j.apcata.2025.120697","DOIUrl":"10.1016/j.apcata.2025.120697","url":null,"abstract":"<div><div>The photoelectric properties of covalent organic polymers (COPs) can be precisely tuned through donor-acceptor (D–A) structural engineering. Herein, we synthesize two two-dimensional D–A COPs—QPFA-COP and PYFA-COP—via solvothermal methods, with the latter exhibiting superior photoelectric characteristics. Crucially, a strong electron-donating furazan moiety benefiting from multiple lone pairs of electrons in PYFA-COP enhances directional electron transfer from it to the acceptor unit. And the pyrene unit serves as an acceptor featuring an extended π-conjugated network at the COP node. Hence, they synergistically establish a robust electron push-pull system that significantly promotes exciton separation and transfer. As a result, PYFA-COP demonstrates exceptional photocatalytic activity in visible-light-driven selenocyanation, thiocyanation, and oxidative C–H functionalization. This work pioneers a high-efficiency furazan-based D–A COP photocatalyst by strategically leveraging the linker’s electron-rich effect from lone electron pairs of multiple heteroatoms, thereby expanding the diversity of electron-acceptor motifs in D–A COP design.</div></div>","PeriodicalId":243,"journal":{"name":"Applied Catalysis A: General","volume":"710 ","pages":"Article 120697"},"PeriodicalIF":4.8,"publicationDate":"2026-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145527494","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Wenjie Tian , Xiongxiong Zeng , Wencong Liu , Lei Mao , Fen Guo , Yang Gui , Lan Yuan
{"title":"Synergistic three-in-one photo-synthesis of benzimidazoles and H2O2 by porous N-rich g-C3N4/g-C3N5 isotype heterojunction","authors":"Wenjie Tian , Xiongxiong Zeng , Wencong Liu , Lei Mao , Fen Guo , Yang Gui , Lan Yuan","doi":"10.1016/j.apcata.2025.120713","DOIUrl":"10.1016/j.apcata.2025.120713","url":null,"abstract":"<div><div>Constructing a dual-functional photoredox system coupling fine-chemical synthesis with hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) production provides an intriguing and eco-friendly protocol for advancing sustainable practical applications. Herein, we present a facile one-pot strategy for fabricating a porous N-rich g-C<sub>3</sub>N<sub>4</sub>/g-C<sub>3</sub>N<sub>5</sub> heterojunction (denoted as pN-N<sub>4</sub>-N<sub>5</sub>) using mixed melamine and 3-amino-1,2,4-triazine as the precursors with NH<sub>4</sub>Cl as a penetrant for in-situ structure engineering. The resultant metal-free pN-N<sub>4</sub>-N<sub>5</sub> exhibited a remarkable performance of H<sub>2</sub>O<sub>2</sub> generation rate of 2.71 mmol g<sup>−1</sup> h<sup>−1</sup> with simultaneous production of industrially important 2-phenylbenzimidazole (2-BZ) under visible light and open air, along with a yield of 97 % and selectivity of > 99 %, outperforming most of the reported carbon nitride-based reaction systems for single-functional H<sub>2</sub>O<sub>2</sub> or 2-BZ synthesis. Extensive characterizations and density functional theory (DFT) studies revealed that such a heterojunction with well-matched band structure, enlarged interlayer space and enriched amino groups on the catalyst surface enables the facilitated spatially oriented charge flow, efficient mass transfer and reactants activation, thus offering an efficient and sustainable platform to furnishing the three-in-one photoredox systems to produce bidirectional valuable products.</div></div>","PeriodicalId":243,"journal":{"name":"Applied Catalysis A: General","volume":"710 ","pages":"Article 120713"},"PeriodicalIF":4.8,"publicationDate":"2026-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577460","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Shuai Yang , Changyan Guo , Yanan Niu , Wenchao Tang , Ziren Chen , Yu Xia , Shaofeng Wu , Bin Wang , Yubin Wang , Ablimit Abdukader , Jide Wang , Chenjiang Liu , Yonghong Zhang
{"title":"Selective oxidation of aryl alcohols to aldehydes/ketones on Pd/Co3O4-bimetallic catalysts","authors":"Shuai Yang , Changyan Guo , Yanan Niu , Wenchao Tang , Ziren Chen , Yu Xia , Shaofeng Wu , Bin Wang , Yubin Wang , Ablimit Abdukader , Jide Wang , Chenjiang Liu , Yonghong Zhang","doi":"10.1016/j.apcata.2025.120699","DOIUrl":"10.1016/j.apcata.2025.120699","url":null,"abstract":"<div><div>The selective oxidation of aryl alcohols to carbonyl compounds is pivotal in organic synthesis, yet suppressing overoxidation and avoiding harmful oxidants remain key challenges. Herein, we report a heterogeneous Pd/Co₃O₄ nanocatalyst for oxidant-free dehydrogenative oxidation of aryl alcohols in water. Structural characterizations confirm uniformly dispersed 10–20 nm nanoparticles with intimate Pd⁰-Co₃O₄ interfacial contact. The catalyst achieves 99 % yield and selectivity for benzyl alcohol-to-benzaldehyde conversion, with a TOF of 629 h⁻¹ , outperforming commercial Pd/C and PdCl₂. It exhibits broad substrate tolerance (47–99 % yields for substituted benzyl alcohols, phenylethanol, etc.) and stable activity over five cycles (91 % yield retention) with negligible Pd leaching (0.02 %). A non-radical mechanism is supported, involving interfacial synergy for O—H cleavage (Co₃O₄) and α-C—H activation/hydride transfer (Pd⁰). Gram-scale synthesis (60 % yield) validates practicality, presenting a sustainable catalytic system aligned with green chemistry.</div></div>","PeriodicalId":243,"journal":{"name":"Applied Catalysis A: General","volume":"710 ","pages":"Article 120699"},"PeriodicalIF":4.8,"publicationDate":"2026-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577514","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Valorization of mixed plastics via catalytic hydrogenolysis over layered multifunctional Ru/Nb-MMT catalyst","authors":"Yingxiu Gao , Bo Feng , Xiaohui Liu , Yanqin Wang","doi":"10.1016/j.apcata.2025.120701","DOIUrl":"10.1016/j.apcata.2025.120701","url":null,"abstract":"<div><div>Catalytic hydrogenolysis, as a relatively mature technique, has attracted considerable attention for plastic waste recycling due to its potential applications. However, existing processes are primarily limited to single-type plastics and are seldom effective for complex real-world mixtures, such as those containing polyolefins, oxygenated plastics, and chlorinated plastics. Thus, the development of multifunctional catalysts capable of efficiently converting mixed plastics remains a critical challenge. In this study, we designed a layered multifunctional solid catalyst, Ru/Nb-MMT, which was engineered by supporting NbO<sub>x</sub> species and Ru nanoparticles on montmorillonite (MMT) to synergistically activate C-C, C-O, and C-Cl bonds. Additionally, CaO mitigates the inhibitory effect of in-situ generated water by regenerating accessible active sites and thus restores catalytic performance. Moreover, Ru/Nb-MMT exhibits excellent dechlorination capability in the co-conversion of polyethylene (PE) and polyvinyl chloride (PVC), yielding over 99 % non-solid products, demonstrating high efficiency in treating chlorinated plastic waste. The synergistic “layered mass transport–acid activation–metal hydrogenolysis” mechanism endows Ru/Nb-MMT with high activity, stability, and cost-effectiveness in the one-pot conversion of multi-component plastic mixtures (PE, PET, PPO, PC, PVC). This approach significantly simplifies the valorization of complex plastic wastes, showing great potential to improve process efficiency and economic viability, while also providing new insights for the design of catalysts in catalytic hydrogenolysis.</div></div>","PeriodicalId":243,"journal":{"name":"Applied Catalysis A: General","volume":"710 ","pages":"Article 120701"},"PeriodicalIF":4.8,"publicationDate":"2026-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577516","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Rui Jie , Yang Gao , Haiyan Qi , Jinzhi Yu , Chenyu Qi , Wanting Hui
{"title":"Electromagnetic-wave assisted rapid synthesis of MOF with coordination unsaturated metal sites for enhanced activity in Fenton-like reaction","authors":"Rui Jie , Yang Gao , Haiyan Qi , Jinzhi Yu , Chenyu Qi , Wanting Hui","doi":"10.1016/j.apcata.2025.120696","DOIUrl":"10.1016/j.apcata.2025.120696","url":null,"abstract":"<div><div>As Lewis acidic sites, coordination unsaturated metal sites (CUMSs) on ZIF-67 surface were widely employed to accelerate PMS (Lewis base) activation in Fenton-like reaction. Nevertheless, it usually took at least several hours to produce CUMSs, resulting in a low-efficient process and limited yield. To overcome the shortcoming, herein, an alternating electromagnetic field was used to shorten preparation time by precisely generating heat-energy on magnetic Co<sup>3+/2+</sup> sites. Merely 2.0 min later, the CUMSs number had peaked in yolk@shell ZIF-67@Co<sub>2</sub>SiO<sub>4</sub>-2 nanostructure. They displayed better PMS utilization efficiency (49.7 %) and MTZ degradation efficiency (99.8 %) than reference catalysts in Fenton-like reaction. The activation energy of MTZ degradation over ZIF-67@Co<sub>2</sub>SiO<sub>4</sub>-2 was 31.51 kJ/mol, which was much lower than the activation energy in absence of catalysts (103.14 kJ/mol). In mechanism study, the important role of Co<sub>2</sub>SiO<sub>4</sub> shell in controllable CUMSs production, the degradation contribution of various reactive species, the source the primary <sup>1</sup>O<sub>2</sub>, the confinement effect inside the yolk@shell nanostructure and the enhanced Lewis acidity on CUMSs were revealed by Electron Paramagnetic Resonance analysis, radical trapping experiment and NH<sub>3</sub>-Temperature Programmed Desorption analysis. This study provides a feasible method for the rapid removal of organic groups on the outer surface of ZIF-67 to prepare more CUMSs.</div></div>","PeriodicalId":243,"journal":{"name":"Applied Catalysis A: General","volume":"710 ","pages":"Article 120696"},"PeriodicalIF":4.8,"publicationDate":"2026-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145621179","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Fangxu Shi , Fuxin Liang , Yulin Wei , Junyan Wu , Sai Huang , Honglei Wang , Zhi Wang , Guopu Shi
{"title":"Experimental and DFT studies on the preparation of boron-doped Pd/Al2O3 foam ceramic-based catalysts for mirabelon intermediates","authors":"Fangxu Shi , Fuxin Liang , Yulin Wei , Junyan Wu , Sai Huang , Honglei Wang , Zhi Wang , Guopu Shi","doi":"10.1016/j.apcata.2025.120704","DOIUrl":"10.1016/j.apcata.2025.120704","url":null,"abstract":"<div><div>The hydrogenation-catalyzed synthesis of mirabellone, a drug for the treatment of overactive bladder (OAB), faces the challenge of catalytic efficiency and selectivity regulation of its core intermediate. In this study, we propose an innovative strategy for constructing a Pd/B-Al<sub>2</sub>O<sub>3</sub> composite catalytic system on a foam ceramic substrate using the impregnation method, and systematically investigate the modulation mechanism of different boron doping ratios on the catalyst's performance. Experimental and density functional theory studies demonstrate that the incorporation of boron synergistically enhances surface adsorption of reaction intermediates, facilitates the efficient reduction of PdO, and precisely modulates the distribution of acidic sites, thereby establishing a catalytic environment more favorable for the selective reduction of nitro groups. This catalyst, characterized by its unique three-dimensional pore structure and the interface synergistic effect resulting from boron modification, enables a uniform distribution of catalytically active centers and enhances the efficiency of reaction mass transfer. Through the optimization of process parameters, the yield of the target product was significantly improved, providing an innovative technological path for the preparation of the key intermediate of mirabilon.</div></div>","PeriodicalId":243,"journal":{"name":"Applied Catalysis A: General","volume":"710 ","pages":"Article 120704"},"PeriodicalIF":4.8,"publicationDate":"2026-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577461","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ao Li , Zilong Zhang , Ruoting Liu , Yuxue Yue , Bolin Wang
{"title":"Carboxyl-induced surface modification of Cu-based catalysts for acetylene semi-hydrogenation","authors":"Ao Li , Zilong Zhang , Ruoting Liu , Yuxue Yue , Bolin Wang","doi":"10.1016/j.apcata.2025.120710","DOIUrl":"10.1016/j.apcata.2025.120710","url":null,"abstract":"<div><div>The synergy of O-functional groups in the semi-hydrogenation of acetylene is indispensable for reasonably modulating the product distributions and improving the catalyst design. However, distinguishing the interaction between various O-functional groups and quantifying and tuning each functionality is still difficult. In this study, the developed Cu/AC-solvent catalysts promote directional carboxyl groups enrichment by systematically regulating the solvent polarity, ranging from water (H<sub>2</sub>O) to tetrahydrofuran (THF). The optimized Cu/AC-THF catalyst demonstrates superior performance over a broad operational range (413–503 K), with a remarkable 6.49-fold improvement compared to Cu/AC-H<sub>2</sub>O catalyst. Comprehensive characterization techniques and theoretical calculations show that Cu sites are anchored by carboxyl groups and modified into electron-deficient states through electron transfer. It improved the adsorption of the acetylene and facilitated trapping them on Cu sites, thus boosting performance. This study highlights the influence of carboxyl groups on Cu-based catalysts, providing a universal paradigm for designing Cu-based catalysts in acetylene semi-hydrogenation.</div></div>","PeriodicalId":243,"journal":{"name":"Applied Catalysis A: General","volume":"710 ","pages":"Article 120710"},"PeriodicalIF":4.8,"publicationDate":"2026-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577512","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Single-atom catalysts with p-block metals for the electrocatalytic semi-hydrogenation of acetylene: A DFT study","authors":"Xiaoqing Gong, Yi Yang, Yuanyuan Yu, Mingqiang Liu, Xiaohong Song, Kefeng Xie","doi":"10.1016/j.apcata.2025.120716","DOIUrl":"10.1016/j.apcata.2025.120716","url":null,"abstract":"<div><div>In the industrial production of high value-added polyethylene, the efficient removal of trace acetylene impurities from raw ethylene is a key step to ensure the quality of the polymer. However, current mainstream industrial technology relies on the thermally catalysed selective hydrogenation of acetylene under high-temperature and high-pressure conditions. Electrocatalytic acetylene semi-hydrogenation (EASH) is an alternative, environmentally friendly strategy that can be performed under mild reaction conditions. Herein, using density functional theory calculations, the performances of nine <em>p</em>-block single-metals (ie, Al, Ga, Ge, Tl, Sb, Sn, Bi, In and Pb) supported on a N-doped graphene (MN<sub>4</sub>-G) catalyst are studied to screen single-atom catalysts with high activity and selectivity for EASH. Firstly, comprehensive evaluations of binding, cohesive and formation energies confirm that MN<sub>4</sub>-G configurations are thermodynamically stable. Secondly, Gibbs free energy analysis shows that PbN<sub>4</sub>-G catalysts promote EASH and inhibit the side reaction of hydrogen evolution. Thirdly, the analysis and calculation results show that the adsorption energy of acetylene and ethylene can be used as characteristic descriptors to predict the EASH selectivity of the catalyst. Finally, the mechanism of its catalytic activity is explained from the electronic and orbital perspectives. Our results show that the directional coupling between <em>P</em><sub><em>z</em></sub> and C<sub>2</sub>H<sub>4</sub>-<span><math><msubsup><mrow><mi>π</mi></mrow><mrow><mi>z</mi></mrow><mrow><mo>*</mo></mrow></msubsup></math></span> anti-bonding orbitals is the key to regulating ethylene desorption. Moderate electronic feedback can weaken C<sub>2</sub>H<sub>4</sub> adsorption and avoid excessive hydrogenation, ensuring high selectivity. This study provides a preferred systems for designing high-performance EASH catalysts as well as a theoretical basis and a design strategy for EASH catalysts for industrial applications.</div></div>","PeriodicalId":243,"journal":{"name":"Applied Catalysis A: General","volume":"710 ","pages":"Article 120716"},"PeriodicalIF":4.8,"publicationDate":"2026-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145621177","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Mingyue Chen , Shibing Wu , Run Wang , Xiaojie Wu , Jiang Liu , Yang Li , Ligong Chen , Xilong Yan , Bowei Wang
{"title":"Quinoline-linked covalent organic frameworks for efficient photocatalytic reduction of aqueous chromium(Ⅵ)","authors":"Mingyue Chen , Shibing Wu , Run Wang , Xiaojie Wu , Jiang Liu , Yang Li , Ligong Chen , Xilong Yan , Bowei Wang","doi":"10.1016/j.apcata.2025.120702","DOIUrl":"10.1016/j.apcata.2025.120702","url":null,"abstract":"<div><div>The photocatalytic reduction of highly toxic Cr(Ⅵ) to harmless Cr(Ⅲ) represents a promising remediation strategy, characterized by mild reaction conditions, low energy consumption, and absence of secondary pollution. However, conventional photocatalysts suffer from narrow visible-light absorption zone and rapid electron-hole recombination. Recently, there have been reports suggesting that covalent organic frameworks (COFs) might be a good solution to this problem. Herein, two benzothiazole (BT)-functionalized quinoline-linked COFs (BT-TAPT-COF-Q and BT-TAPB-COF-Q) were constructed via the four-step tandem reaction of 2,1,3-benzothiadiazole-4,7-dicarbaldehyde (BT) respectively with 2,4,6-tris(4-aminophenyl)-1,3,5-triazine (TAPT) using one-pot synthesis. XRD results indicated that the rigid planar structure of quinoline significantly enhanced the crystallinity and stability of the frameworks. Notably, the incorporation of electron-deficient BT unit made BT-TAPB-COF-Q to be donor-acceptor (D-A) COF, thereby endowing it with even more superior optoelectronic properties. The experimental and theoretical calculation results collectively indicated that BT-TAPB-COF-Q exhibits excellent photogenerated carrier separation and transport efficiency. Consequently, under visible-light irradiation, without the need for sacrificial agents or pH adjustment, BT-TAPB-COF-Q achieved 99 % Cr(Ⅵ) reduction within 2 h, and maintained its catalytic activity after 7 cycles. This study presented the rational design of novel COFs that integrated high catalytic activity, exceptional stability, and superior recyclability, demonstrating highly efficient aqueous Cr(Ⅵ) reduction under ambient conditions.</div></div>","PeriodicalId":243,"journal":{"name":"Applied Catalysis A: General","volume":"710 ","pages":"Article 120702"},"PeriodicalIF":4.8,"publicationDate":"2026-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145527495","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Yasmin Abdul Wahab, Nur’ain Nadia Shapril, Suzaimi Johari, Mohd Rafie Johan
{"title":"Machine learning for mechanistic insights and optimization in CO₂ cycloaddition catalysis","authors":"Yasmin Abdul Wahab, Nur’ain Nadia Shapril, Suzaimi Johari, Mohd Rafie Johan","doi":"10.1016/j.apcata.2025.120679","DOIUrl":"10.1016/j.apcata.2025.120679","url":null,"abstract":"<div><div>Converting CO₂ into cyclic carbonates via cycloaddition with epoxides is a key catalytic process for sustainable chemical synthesis and carbon mitigation, with 100 % atom economy. Machine learning (ML) drives catalyst design, reaction optimization, and mechanistic insights, achieving predictive accuracies up to R² = 0.99. This review (2020–2025) covers ionic liquids, metal-organic frameworks, and single-atom catalysts, achieving > 90 % yields at ambient conditions with activation energies of 10–20 kcal/mol. Despite challenges like dataset biases, the novel UniDesc-CO2 framework scales datasets to > 10,000 entries using standardized descriptors and active learning. Explainable AI (e.g., SHAP) clarifies descriptors like anion nucleophilicity, advancing sustainable CO₂ cycloaddition catalysis for scalable processes.</div></div>","PeriodicalId":243,"journal":{"name":"Applied Catalysis A: General","volume":"710 ","pages":"Article 120679"},"PeriodicalIF":4.8,"publicationDate":"2026-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145527490","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}