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Hierarchical regression approach for enhanced performance prediction of ammonia decomposition catalysts 氨分解催化剂强化性能预测的层次回归方法

IF 5.3 2区化学 Q1 CHEMISTRY, APPLIED

Catalysis Today

Pub Date : 2026-03-01 Epub Date: 2025-10-14 DOI: 10.1016/j.cattod.2025.115608

Jisu Park , Jaeseok An , Sujin Kim, Yongju Yun

Enhancing the accuracy of predictive models for catalytic performance is critical for effectively leveraging accumulated data and optimizing catalysts and operating conditions. This study evaluates the potential of hierarchical regression models in predicting the hydrogen formation rate during ammonia decomposition at elevated reaction temperatures. Using a literature database, we trained sequential, random, and inverse hierarchical regression models, alongside non-hierarchical models, on data collected at lower temperatures. A comparison of predictive accuracies revealed that the sequential hierarchical models, organized by increasing temperature, provided the highest accuracy. This finding illustrates the model’s capability to capture the nonlinear relationship between reaction temperature and catalytic performance. In contrast, both random and inverse hierarchical models performed worse than non-hierarchical models, highlighting the importance of subset training order on hierarchical model performance. Examining the effects of subset configuration, hierarchy level, and algorithm type on the predictive accuracy of sequential hierarchical models for ammonia decomposition provides insight into the optimized design of these models. The successful application of hierarchical regression models in the prediction of catalytic performance demonstrates their advantages in capturing the complexity inherent in the heterogeneous catalysis database. Ultimately, the hierarchical model shows strong potential for robust and generalizable predictions under various reaction temperatures in ammonia decomposition, extending beyond the original training domain.

提高催化性能预测模型的准确性对于有效利用积累的数据和优化催化剂和操作条件至关重要。本研究评估了层次回归模型在提高反应温度下预测氨分解过程中氢气生成速率的潜力。利用文献数据库，我们对低温下收集的数据进行了顺序、随机和逆层次回归模型以及非层次模型的训练。对预测精度的比较表明，按温度升高组织的顺序分层模型提供了最高的精度。这一发现说明了该模型捕捉反应温度和催化性能之间非线性关系的能力。相比之下，随机和逆分层模型的性能都不如非分层模型，这突出了子集训练顺序对分层模型性能的重要性。研究子集配置、层次结构级别和算法类型对氨分解顺序层次模型预测精度的影响，有助于深入了解这些模型的优化设计。层次回归模型在催化性能预测中的成功应用证明了它们在捕捉多相催化数据库中固有的复杂性方面的优势。最终，层次模型在氨分解的各种反应温度下显示出强大的鲁棒性和可推广的预测潜力，扩展到原始训练领域之外。

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引用次数: 0

Green hydrogen and oxygen production over IrO2/Pt/TiO2 via photocatalytic overall water splitting under visible light illumination 可见光照射下，IrO2/Pt/TiO2光催化整体水分解制备绿色氢氧

IF 5.3 2区化学 Q1 CHEMISTRY, APPLIED

Catalysis Today

Pub Date : 2026-03-01 Epub Date: 2025-10-31 DOI: 10.1016/j.cattod.2025.115621

Laxmi Prasad Rao Pala , Nageswara Rao Peela

With the increasing demand for renewable energy and the need to reduce carbon emissions, the development of efficient material for photocatalytic overall water splitting (POWS) has become a subject of significant research interest. In this context, we developed a TiO₂ semiconductor material with Pt and IrO₂ as cocatalysts for the POWS under visible/simulated light irradiation for the sustainable green hydrogen production. The 2.5IrO₂/0.5Pt/TiO₂ photocatalyst exhibited ideal POWS producing hydrogen and oxygen under the illumination of visible light (400 W Metal halide lamp) and simulated solar light (SSL). The rates of hydrogen and oxygen production were 16.7 and 8.5 µmol g⁻¹ h⁻¹ under visible light illumination, and 9.73 and 5.32 µmol g⁻¹ h⁻¹ under SSL illumination, at the similar intensities of ∼100 mW cm⁻², resulting in the H₂ to O₂ ratios close to stoichiometric value of 2 for POWS.

随着可再生能源需求的增加和碳排放的减少，光催化全面水分解（POWS）高效材料的开发已成为一个重要的研究课题。在此背景下，我们开发了一种以Pt和IrO2为助催化剂的TiO2半导体材料，用于可见光/模拟光照射下POWS的可持续绿色制氢。2.5IrO2/0.5Pt/TiO2光催化剂在可见光（400 W金属卤化物灯）和模拟太阳光照（SSL）下表现出理想的产氢产氧POWS。在可见光照射下，氢气和氧气的产率分别为16.7和8.5 µmol g−1 h−1，在类似的强度为~ 100 mW cm−2的SSL照射下，氢气和氧气的产率分别为9.73和5.32 µmol g−1 h−1，导致POWS的H2 / O2比接近化学计量值2。

引用次数: 0

Strategies to enhance the (C9-C16) range sustainable aviation fuel selectivity in Fischer-Tropsch synthesis Fischer-Tropsch合成中提高（C9-C16）范围可持续航空燃料选择性的策略

IF 5.3 2区化学 Q1 CHEMISTRY, APPLIED

Catalysis Today

Pub Date : 2026-03-01 Epub Date: 2025-10-10 DOI: 10.1016/j.cattod.2025.115606

Ahmad Mukhtar, Ekow Agyekum-Oduro, Sidra Saqib, Sarah Wu

Fischer-Tropsch synthesis (FTS) is a promising route for producing sustainable aviation fuel (SAF) by converting syngas derived from renewable sources into hydrocarbons within the jet fuel range (C₉-C₁₆). However, controlling product selectivity remains challenging due to the conventional Anderson-Schulz-Flory (ASF) distribution, which favors a broad hydrocarbon distribution. This review critically examines various experimentally demonstrated strategies to enhance and narrow the SAF selectivity in FTS. Key approaches include adjusting catalyst redox characteristics, modifying the reduction environment, optimizing metal-support interactions, shifting reaction equilibrium, and incorporating suitable promoters. Furthermore, syngas feed dilution with CO₂ have been explored as additional means to suppress methane formation and maximize mid-distillate production. These strategies and machine learning collectively contribute to overcoming ASF limitations, enabling a more targeted synthesis of jet fuel-range hydrocarbons while improving overall process efficiency. By refining these approaches, FTS can be further optimized to support the transition toward cleaner and more sustainable aviation fuels.

费托合成（FTS）是一种很有前途的生产可持续航空燃料（SAF）的方法，它将来自可再生能源的合成气转化为航空燃料范围内的碳氢化合物（C9-C16）。然而，由于传统的Anderson-Schulz-Flory （ASF）分布倾向于广泛的烃分布，控制产物选择性仍然是一个挑战。这篇综述严格审查了各种实验证明的策略，以增强和缩小在FTS中SAF的选择性。关键的方法包括调整催化剂的氧化还原特性，改变还原环境，优化金属-载体相互作用，改变反应平衡，以及加入合适的促进剂。此外，还探索了用CO2稀释合成气原料作为抑制甲烷生成和最大化中馏出物产量的额外手段。这些策略和机器学习共同有助于克服ASF限制，在提高整体工艺效率的同时，实现更有针对性的喷气燃料碳氢化合物合成。通过改进这些方法，FTS可以进一步优化，以支持向更清洁、更可持续的航空燃料过渡。

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引用次数: 0

C1 chemistry and catalysis: Current advances and future perspectives C1化学与催化：当前进展与未来展望

IF 5.3 2区化学 Q1 CHEMISTRY, APPLIED

Catalysis Today

Pub Date : 2026-03-01 Epub Date: 2025-10-01 DOI: 10.1016/j.cattod.2025.115583

Andrei Y. Khodakov , Vitaly V. Ordomsky , Xiulian Pan

引用次数: 0

Catalyzing reunions and chemical transformations: Selected works of the 22nd Brazilian Congress on Catalysis 催化团聚和化学转化：第22届巴西催化大会精选作品

IF 5.3 2区化学 Q1 CHEMISTRY, APPLIED

Catalysis Today

Pub Date : 2026-03-01 Epub Date: 2025-10-06 DOI: 10.1016/j.cattod.2025.115582

Katia Bernardo-Gusmão , José R. Gregório , Sibele B.C. Pergher

引用次数: 0

Hierarchical zeolites for dimethyl ether dehydration into light olefins 分级沸石用于二甲醚脱水成轻烯烃

IF 5.3 2区化学 Q1 CHEMISTRY, APPLIED

Catalysis Today

Pub Date : 2026-03-01 Epub Date: 2025-10-27 DOI: 10.1016/j.cattod.2025.115618

Fabio Salomone , Giorgia Ferrarelli , Emanuele Giglio , Elena Corrao , Massimo Migliori , Samir Bensaid , Raffaele Pirone , Girolamo Giordano

Dimethyl ether (DME) conversion into light olefins (DTO) is a process that can lead to the sustainable production of molecules like ethylene, propylene, and butenes, which are key building blocks in the chemical industry. Acid catalysts involved in the conversion of methanol and DME into hydrocarbons (MTO and DTO) are usually affected by fast deactivation due to coke generation. In the present study, four hierarchical zeolites were synthesized with different Si/Al ratios according to two procedures: a post-treatment (named “etching”) of a HZSM-5 microporous zeolite with a solution of ammonium fluoride and hydrofluoric acid, and a one-pot bottom-down approach involving an organosilane to induce mesoporosity during the hydrothermal synthesis. The samples were characterized from a physico-chemical standpoint to assess crystallinity, textural properties, and acidity. All the synthesized zeolites were then tested for about 14 h in the DTO process at a temperature range of 300–375 °C. Results showed that hierarchical zeolites with mild acidity have a very good stability, even when they are tested at the highest temperature, at which conventional microporous samples deactivate quickly. Conversion of 80–90 % is achieved at 375 °C and a space velocity of 1 g_cat∙h∙mol_C⁻¹, with propylene as the most abundant product. Samples prepared via one-pot synthesis resulted in a greater propylene-to-ethylene ratio, partly due to shape selectivity related to the pore size distribution.

二甲醚（DME）转化为轻烯烃（DTO）是一个可以导致可持续生产乙烯、丙烯和丁烯等分子的过程，这些分子是化学工业的关键组成部分。参与甲醇和二甲醚转化为烃类（MTO和DTO）的酸性催化剂通常由于生焦而快速失活。在本研究中，采用两种方法合成了4种不同Si/Al比的分级沸石：一种是用氟化铵和氢氟酸溶液对HZSM-5微孔沸石进行后处理（称为“蚀刻”），另一种是在水热合成过程中使用有机硅烷诱导介孔的一锅自下而上的方法。从物理化学的角度对样品进行了表征，以评估结晶度、结构性质和酸度。然后在300-375℃的DTO过程中对所有合成的沸石进行了约14 h的测试。结果表明，即使在常规微孔样品快速失活的最高温度下进行测试，具有温和酸度的分级沸石也具有非常好的稳定性。在375 °C和1 gcat∙h∙molC−1的空速条件下，转化率可达80 - 90%，产物中丙烯含量最多。通过一锅合成制备的样品导致更大的丙烯与乙烯比，部分原因是与孔径分布相关的形状选择性。

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引用次数: 0

Mechanism of synthesizing hexaniobate cluster by microwave-assisted hydrothermal reaction 微波辅助水热反应合成己酸酯簇的机理

IF 5.3 2区化学 Q1 CHEMISTRY, APPLIED

Catalysis Today

Pub Date : 2026-03-01 Epub Date: 2025-10-07 DOI: 10.1016/j.cattod.2025.115593

Nattamon Panichakul , Hiroki Nagakari , Soichi Kikkawa , Shuntaro Tsubaki , Kotaro Higashi , Tomoya Uruga , Hideyuki Kawasoko , Seiji Yamazoe

Anionic hexaniobate clusters [Nb₆O₁₉]^8 −, which act as a superbase catalyst, could be synthesized by the microwave-assisted hydrothermal method at 180℃ within 10 min with high purity, whereas the conventional hydrothermal synthesis method requires a long reaction time (>24 h). In this study, the mechanism of synthesizing [Nb₆O₁₉]⁸⁻ by the microwave-assisted hydrothermal method was investigated by in situ quick-scan X-ray absorption fine structure and electrospray ionization time-of-flight mass spectroscopy. This revealed rapid [Nb₆O₁₉]⁸⁻ nucleation along with dissolution of Nb₂O₅∙nH₂O accompanied by the formation of mononuclear Nb species at 160℃. The unveiled mechanistic insights provide the controllability in products during microwave-assisted hydrothermal synthesis of polyoxoniobate clusters.

作为超碱催化剂的阴离子型己酸盐簇[Nb6O19]8 −通过微波辅助水热合成法在180℃下仅需10 min即可合成出高纯度的[Nb6O19]，而传统的水热合成法需要较长的反应时间（>24 h）。本研究采用原位快速扫描x射线吸收精细结构和电喷雾电离飞行时间质谱对微波辅助水热法合成[Nb6O19]8−的机理进行了研究。结果表明，在160℃下，[Nb6O19]快速成核，Nb2O5∙nH2O溶解，同时形成单核Nb。揭示的机理见解提供了微波辅助水热合成多氧氧酸盐簇过程中产品的可控性。

引用次数: 0

Synergistic silver-decorated g-C3N4/NiAl-LDH nanostructures for sustainable hydrogen evolution under visible light 协同镀银g-C3N4/NiAl-LDH纳米结构在可见光下可持续析氢

IF 5.3 2区化学 Q1 CHEMISTRY, APPLIED

Catalysis Today

Pub Date : 2026-03-01 Epub Date: 2025-12-09 DOI: 10.1016/j.cattod.2025.115654

Kamran Alam , Khurram Imran Khan , Abdul Wahab , Marco Stoller , Abdul Hai

Photocatalytic hydrogen (H₂) generation has garnered significant interest due to its potential as a clean and renewable energy source. However, identifying semiconductor materials that provide maximum photocatalytic efficiency remains a fundamental obstacle. This study demonstrates the development of Ag@g-C₃N₄/NiAl-LDH nanocomposites through a combination of hydrothermal and photodeposition methods, resulting in a novel material. The as-developed Ag@g-C₃N₄/NiAl-LDH photocatalyst achieved superior H₂ evolution performance under visible light illumination through the production of 2650 µmol h⁻¹g⁻¹ hydrogen output, surpassing the performance of NiAl-LDH (35 µmol h⁻¹g⁻¹), pure g-C₃N₄ (15 µmol h⁻¹g⁻¹) and g-C₃N₄/LDH binary composites (1650 µmol h⁻¹g⁻¹). The successful photodeposition of Ag was validated by comprehensive physicochemical characterizations, demonstrating concomitant enhancements in structural, morphological, and electronic attributes. The hybrid materials exhibited higher photocatalytic performance due to the synergistic features of Ag, g-C3N4, and NiAl-LDH, which enhanced light absorption and improved charge separation efficiency. The nanocomposite maintained its photostability during multiple testing cycles, demonstrating its potential for practical applications. Hence, the Ag@g-C₃N₄/NiAl-LDH system proves to be an effective and sustainable visible-light-responsive photocatalyst for hydrogen production, which could be effectively implemented in scalable solar-driven renewable energy technologies.

光催化制氢（H2）由于其作为一种清洁和可再生能源的潜力而引起了人们的极大兴趣。然而，确定提供最大光催化效率的半导体材料仍然是一个根本的障碍。本研究展示了通过水热和光沉积相结合的方法开发Ag@g-C3N4/NiAl-LDH纳米复合材料，从而产生一种新型材料。所开发的Ag@g-C3N4/NiAl-LDH光催化剂在可见光下的析氢性能优异，产氢量为2650 µmol h−1g−1，超过了NiAl-LDH（35 µmol h−1g−1）、纯g-C3N4（15 µmol h−1g−1）和g-C3N4/LDH复合材料（1650 µmol h−1g−1）。通过全面的物理化学表征验证了银的成功光沉积，显示出结构，形态和电子属性的增强。Ag、g-C3N4和NiAl-LDH的协同作用增强了材料的光吸收，提高了电荷分离效率，从而提高了材料的光催化性能。该纳米复合材料在多个测试周期中保持了其光稳定性，证明了其实际应用潜力。因此，Ag@g-C3N4/NiAl-LDH系统被证明是一种有效的、可持续的可见光反应制氢光催化剂，可以有效地应用于可扩展的太阳能驱动的可再生能源技术。

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引用次数: 0

Reductive support effect of titanium suboxides on oxidation state and catalytic performance of TiOx-supported CoOx for hydrodeoxygenation of anisole 钛亚氧化物的还原性负载对氧化态和催化苯甲醚加氢脱氧性能的影响

IF 5.3 2区化学 Q1 CHEMISTRY, APPLIED

Catalysis Today

Pub Date : 2026-03-01 Epub Date: 2025-10-06 DOI: 10.1016/j.cattod.2025.115591

Weizhou Sun , Shuhei Shimoda , Yuichi Kamiya , Ryoichi Otomo

In this study, several titanium suboxides containing Ti^3 + (Ti₂O₃, Ti₃O₅, Ti₄O₇, and hydrogenated TiO₂) were synthesized by reducing TiO₂ using TiH₂ or H₂ as reducing agent, and these materials were used as support for CoO_x catalysts. The structure, reduction properties, and catalytic performance of these catalysts for the hydrodeoxygenation (HDO) of anisole were compared, and the effect of the reducing properties of the titanium suboxide support on the oxidation state of CoO_x species and catalytic performance was investigated. Redox reactions occurred between these titanium suboxides and the supported CoO_x species, and as a result, CoO_x was supported in a reduced state. As the proportion of Ti³⁺ in the titanium suboxides increased, the reduction of CoO_x proceeded more progressively, and CoO_x species were reduced to a near metallic state. The progressive reduction of CoO_x increased the catalytic activity of the supported CoO_x for the HDO reaction and also improved the catalytic lifetime. This study demonstrated that titanium suboxides with low mean titanium valence played an indirect role in improving the catalytic performance of the supported CoO_x by promoting the reduction of CoO_x.

本研究以TiH2或H2为还原剂，通过还原TiO2，合成了几种含Ti3 +的钛亚氧化物（Ti2O3、Ti3O5、Ti4O7和氢化TiO2），并将这些材料作为CoOx催化剂的载体。比较了这些催化剂对苯甲醚加氢脱氧（HDO）反应的结构、还原性能和催化性能，研究了亚氧化钛载体的还原性能对CoOx物质氧化态和催化性能的影响。这些钛亚氧化物与负载的CoOx发生氧化还原反应，从而使CoOx以还原态被负载。随着Ti3+在钛亚氧化物中所占比例的增加，CoOx的还原速度加快，CoOx种类被还原到接近金属态。CoOx的逐渐还原提高了负载型CoOx对HDO反应的催化活性，并提高了催化寿命。本研究表明，低平均钛价的钛亚氧化物通过促进CoOx的还原，间接提高了负载型CoOx的催化性能。

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引用次数: 0

Smoke to solutions: Transforming CO₂ waste into clean air and community well-being 从烟雾到解决方案：将二氧化碳废物转化为清洁空气和社区福祉

IF 5.3 2区化学 Q1 CHEMISTRY, APPLIED

Catalysis Today

Pub Date : 2026-03-01 Epub Date: 2025-11-28 DOI: 10.1016/j.cattod.2025.115640

Adeola Ajoke Oni , Idowu O. Malachi , Esther O. Oluwabiyi , Amirlahi Ademola Fajingbesi , Victoria M. Jegede , Funso P. Adeyekun , Francis T. Omigbodun

Achieving net-zero emissions demands solutions that not only curb greenhouse gases but also improve public health. This study develops an integrated framework that links the design of carbon capture and utilisation (CCU) systems with health-impact quantification to assess combined climate, economic, and social outcomes. Three CCU pathways—amine-based post-combustion capture for cement plants, modular direct air capture (DAC) with solid amine sorbents, and power-to-X utilisation via catalytic CO₂ conversion—were analysed using harmonised life-cycle (LCA), techno-economic (TEA), and health-impact models. Each configuration incorporated renewable integration, waste-heat recovery, and pollutant-dispersion simulation to evaluate reductions in PM₂.₅, NOₓ, and SOₓ. The cement-integrated system captured 0.7–0.9 Mt CO₂ yr⁻¹ at £ 85–120 tCO₂⁻¹ , reducing global-warming potential by ≥ 80 %. DAC achieved 0.1–0.3 Mt CO₂ yr⁻¹ with a 20–30 % cost decline per doubling of capacity, while power-to-X utilisation reduced GWP by ≥ 50 % compared with fossil analogues. PM₂.₅ exposure fell 6–12 %, preventing 35–60 per year hospitalisations and generating £ 12–£ 28 million in annual health value. The findings show that coupling process optimisation with well-being metrics transforms CO₂ into a circular-economy asset, linking industrial decarbonisation with societal health gains.

实现净零排放不仅需要遏制温室气体排放，还需要改善公共卫生。本研究开发了一个综合框架，将碳捕获和利用（CCU）系统的设计与健康影响量化联系起来，以评估气候、经济和社会综合结果。使用协调生命周期（LCA），技术经济（TEA）和健康影响模型分析了三种CCU途径-水泥厂基于胺的燃烧后捕获，使用固体胺吸附剂的模块化直接空气捕获（DAC）和通过催化CO₂转换的电力到x的利用。每种配置都包括可再生能源集成、废热回收和污染物扩散模拟，以评估PM 2的减少。₅，NOₓ，SOₓ。水泥集成系统捕获0.7-0.9 Mt CO₂yr（⁻¹ ）， - 85-120 tCO₂（⁻¹ ），将全球变暖潜势降低≥ 80%。DAC实现了0.1-0.3 Mt CO₂年（⁻¹ ），每增加一倍的容量成本下降20 - 30%，而与化石类似物相比，功率对x的利用率降低了全球潜能值≥ 50%。点₂。₅暴露量下降了6 - 12%，每年防止35-60人住院，每年产生 12 - 2800万英镑的健康价值。研究结果表明，将过程优化与福祉指标相结合，将二氧化碳转化为循环经济资产，将工业脱碳与社会健康收益联系起来。

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