Acid etching enables the enrichment of abundant hydroxyl nests on the surface of titanium silicalite (TS). These hydroxyl nests offer stable anchoring sites for the immobilization of active components, facilitating synergistic interaction with PtZn bimetallic species and enhancing propane dehydrogenation (PDH) catalytic performance. Based on this concept, in the present work, TS supports were etched using hydrochloric acid with varying concentrations, and a series of PtZn/TS bimetallic catalysts were fabricated via the co-impregnation method. The effects of acid concentration on the catalyst structure, surface properties, and PDH catalytic performance were systematically investigated. Comprehensive characterization results reveal that acid etching induces the formation of surface-enriched hydroxyl nest structures on TS supports. These structures act as efficient anchoring centers for PtZn species, leading to enhanced dispersion and increased exposure of metallic Pt⁰ species, thereby lowering the energy barrier for the PDH reaction. This study thus provides a feasible and rational strategy for the design of high-performance PDH catalysts.

HZSM-5 zeolite catalysts with different Si/Al ratios were synthesized by the hydrothermal method. The catalytic performance of these HZSM-5 zeolites with varying Si/Al ratios in propylene oligomerization was investigated. The structure, composition, and acidity of the catalysts were analyzed using XRD, SEM, N₂ physisorption-desorption, NH₃-TPD and so on. A comparative study was conducted on the catalytic performance in propylene oligomerization over HZSM-5 with different Si/Al ratios (30, 50, 90 and 120). The results indicate that as the Si/Al ratio increases, the catalyst acidity decreases, and the temperature for maximum liquid oil yield from propylene oligomerization shifts to higher temperatures, specifically 360, 380, 440 and 460 °C, respectively. This study focuses on elucidating the relationship between the acidity of HZSM-5 zeolites with different Si/Al ratios and the product distribution as well as the reaction pathways in propylene oligomerization. The research indicates that HZSM-5 zeolites with lower Si/Al ratios possess higher acid site density, which favors the occurrence of propylene oligomerization, with the reaction products primarily consisting of olefins. In contrast, HZSM-5 catalysts with higher Si/Al ratios are more conducive to further reactions of propylene and the primary olefinic products from oligomerization, such as cyclization, aromatization and hydrogen transfer. Consequently, the product distribution is broader, encompassing olefins, cycloalkanes, aromatics, and alkanes.

Chabazite-type (CHA) zeolite is considered to be a highly promising CO₂ adsorption material due to is unique pore structure. However, the underlying adsorption kinetics of CHA zeolite still need to be studied to facilitate development of efficient adsorbents. In this study, the preparation method, CO₂ adsorption kinetics, and thermodynamic properties of CHA zeolite are investigated. CHA zeolite is synthesized from hydrogen type faujasite-type (H-FAU) zeolite using a transformation method. By modulating the ratios of n(KOH)/n(SiO₂), n(H₂O)/n(SiO₂), crystallization temperature, and crystallization time during the synthesis process, the optimal synthesis conditions for CHA zeolite are explored based on X-Ray Diffraction (XRD) and scanning electron microscopy (SEM) of the as-synthesized materials. The CO₂ adsorption performance of the prepared CHA zeolite is tested and evaluated using both dynamic and static measurements. Different kinetic models are applied to analyze the kinetic behavior of the adsorption process. Among them, the Avrami equation yields a good fit to illustrate the adsorption process of studied zeolites (R² > 0.99). With increasing temperature, the adsorption process reach equilibrium more quickly due to the enhanced adsorption rate. The selectivity also increases with increasing temperature, indicating that the adsorption process of CO₂ on CHA zeolite is mainly controlled by diffusion. Breakthrough data and thermodynamic analysis show that the material’s interaction with CO₂ is stronger than that with N₂, yet the CO₂ adsorption is still dominated by physical interactions. The weak adsorption strength between CO₂ and CHA zeolite is conducive to gas desorption. These findings provide a theoretical support for optimizing industrial adsorption operating conditions.

Conventional V₂O₅-WO₃/TiO₂ catalysts for NH₃-SCR suffer from poor low temperature activity, limited thermal stability, and toxicity associated with vanadium, which restrict their application under flexible operating conditions. In this work, a series of Fe-Ce-Mn ternary oxide catalysts were synthesized by a sol-gel route and evaluated for the NH₃-SCR of NO in the temperature range of 150 to 400 ℃. The optimized composition Fe_0.1Ce_0.04Mn_0.02 delivers more than 90% NO conversion between 150 and 350 ℃, while maintaining N₂ selectivity above 80% even at elevated space velocity and under varied O₂ concentrations and NH₃/NO mol ratio feed ratios, indicating excellent tolerance to operating fluctuations. Structural and surface characterizations reveal uniformly distributed Fe, Ce and Mn species, a high specific surface area of about 160 m²/g, and a mesoporous network dominated by 4 to 5 nm pores, together with enriched surface adsorbed oxygen (O_α) and highly oxidized Fe³⁺/Ce⁴⁺/Mn⁴⁺ species. It synergizes with acidic sites to provide the surface chemistry foundation for NH₃ adsorption activation and NO_x surface conversion. In situ DRIFTS coupled with NH₃-TPD, NO-TPD and DFT calculations reveal that NH₃ preferentially adsorbs onto Lewis acid sites and undergoes deprotonation to form surface *NH₂ species, while NO is converted into monodentate and bridging nitrate species via migratory surface adsorbed oxygen species. These nitrogen containing intermediates coexist isothermally within the 150–350 ℃ range and undergo in situ coupling via the key NH₂NO intermediate, ultimately yielding N₂ and H₂O. Mn incorporation increases the density of electronic states near the Fermi level and significantly lowers the energy barriers for NH₃ dehydrogenation and NH₂ nitrate coupling, Gibbs free energy analysis indicates that the key step in this primary pathway is thermodynamically more favorable (with a lower ΔG), while the electronic structure (PDOS) reveals that charge transfer at the interface occurs more readily. Together, these findings collectively support this dominant reaction pathway. This study provides a rational design strategy for vanadium free NH₃-SCR catalysts with broad temperature window activity.

Formic acid (HCOOH) is taken as a promising H₂ carrier, which has attracted wide concern as a result of high hydrogen content, low toxicity, high stability and simple byproducts. In this paper, we review the catalytic activity of Pd nanoparticles and Pd alloy metal nanoparticles loaded with inert carriers, reduced oxides, metal organic framework materials, carbon materials, as well as molecular sieves. Further, we summarize the reaction mechanism of the HCOOH dehydrogenation reaction driven by thermal energy, photo energy and photo-thermal energy. Finally, we provide the prospects to the challenges faced by HCOOH dehydrogenation reaction from the view of improving the utilization of active metals, using theoretical calculations to deeply understand coupling effects, utilizing advanced techniques to explore reaction mechanisms and realizing carbon cycling.

Catalytic oxidation of CO, as a key reaction for reducing vehicle emissions, has been extensively studied. Introducing single atoms into ceria (CeO₂) is expected to combine the excellent oxygen storage/release capacity, reversible Ce⁴⁺/Ce³⁺ redox properties, and abundant surface defects of CeO₂, thereby further enhancing its catalytic performance in the low-temperature CO oxidation. However, existing first-principles calculation data remain scattered and systematic data for the single-atom doped CeO₂ catalysts (M-CeO₂) in the CO oxidation are lacking, which severely restricts the in-depth understanding of structure-performance relationships and reaction mechanisms concerning M-CeO₂. To address this gap, this study establishes a database covering a series of M-CeO₂ catalysts. Through DFT calculations, a multi-dimensional dataset was generated, which encompassed the model structures, elementary reaction energies, frequency analyses, density of states, bonding strengths and Bader charges. A rigorous quality control system was implemented for both computational parameters and output results to ensure the data integrity and reliability. This database, providing complete raw calculation files, offers a reliable foundation for exploring the catalytic performance, structure-performance relationships, and reaction mechanisms of M-CeO₂ catalysts in the low-temperature CO oxidation.

The catalytic hydrogenation of biomass-derived dimethyl succinate (DMS) to 1,4-butanediol (BDO) represents a pivotal route for producing high-value C4 chemicals in the context of green chemistry. Cu/SiO₂ catalysts are known for their high selectivity in hydrogenating ester groups, and their performance is correlated with the microstructure of the copper species. Although calcination is a critical step in defining this active structure, the systematic influence of the calcination atmosphere remains underexplored. In this study, Cu/SiO₂ catalysts were prepared via a urea-assisted hydrothermal method and calcined under different atmospheres to elucidate their effects on catalyst physicochemical properties and subsequent hydrogenation performance. A comprehensive characterization suite (N₂ physisorption, FT-IR, H₂-TPR, XRD, TEM, N₂O pulse chemisorption, XPS and NH₃-TPD) revealed that the calcination atmosphere profoundly alters the metal-support interaction, thereby regulating the dispersion and chemical state of the loaded copper species. Specifically, calcination in air promoted a stronger metal-support interaction, effectively enhancing the dispersion of copper species and increasing the proportion of key active Cu⁺ species. Consequently, the air-calcined catalyst demonstrated superior performance, achieving 92.37% DMS conversion and 64.15% BDO yield under optimized conditions (210 °C, 5.0 MPa, WHSV of 0.6 h⁻¹, H₂/DMS molar ratio of 100). This work underscores calcination atmosphere engineering as a potent strategy for optimizing metal-support interactions in heterogeneous catalysts for efficient hydrogenation processes.

The introduction of an appropriate amount of Cu effectively enhances the catalytic performance of ZnO-ZrO₂ solid solution catalysts in CO₂ hydrogenation to methanol. However, systematic studies on the effect of Cu content in ZnO-ZrO₂ solid solution catalysts remain limited. In this work, a ZnO-ZrO₂ solid solution and a series of Cu/ZnO/ZrO₂-x catalysts (x = 0.3, 0.7 and 0.9, denoting the molar ratio of Cu/(Cu+Zn+Zr)) were prepared by co-precipitation method. Among these catalysts, the Cu/ZnO/ZrO₂-0.7 catalyst exhibited the optimal catalytic performance, with a space-time yield of methanol (162.7 g/(kg·h)) that was 6.6 times higher than that of the ZnO-ZrO₂ solid solution catalyst (24.8 g/(kg·h)) at 250 °C. Structural characterizations reveal that the introduction of an appropriate amount of Cu led to the coexistence of a solid solution and individual metal oxides, and promoted the formation of medium-strength basic sites. In situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) results further confirm that Cu introduction facilitated the conversion of key reaction intermediates. This work provides a systematic investigation of the influence of Cu content on the methanol synthesis performance of ZnO-ZrO₂ solid solution catalysts and elucidates the promotional mechanism induced by Cu incorporation.

As an important transition metal oxide, tungsten trioxide (WO₃) has become one of the most attractive materials in the current field of heterogeneous catalysis due to its comprehensive merits in environmental friendliness, cost-effectiveness and electrical properties. Different crystal facets of WO₃ exhibit significant differences in key catalytic physicochemical properties such as charge separation efficiency, reactant adsorption capacity, and redox activity, which stems from the inherent differences in their atomic arrangement, electronic structure, and surface energy. Relevant studies have confirmed that, influenced by the distinct facet effect, the catalytic performance of WO₃ strongly depends on the exposed facet states determined by its geometric morphology. This finding provides an important direction for mechanism research of modern heterogeneous catalysis. This paper reviews the facet effect of WO₃ as a heterogeneous catalyst in various application fields in recent years, including photocatalysis, electrocatalysis, photoelectrocatalysis, and thermal catalysis process. Meanwhile, combined with theoretical calculations, it explains the intrinsic mechanism underlying the facet effect from the perspective of the atomic structure essence of WO₃ crystal facets. Finally, the paper summarizes the general rules of the WO₃ facet effect across the aforementioned application scenarios, deeply discusses the shortcomings in the current research on the facet effect of WO₃, and prospects the future development direction of this field.

The conversion of CO₂ into gasoline-range hydrocarbons represents a sustainable pathway to achieve deep decarbonization in the transportation sector. Nevertheless, the traditional Fischer-Tropsch synthesis (FTS) suffers from a broad product distribution, which restricts the achievable selectivity toward C₅−C₁₁ gasoline-range hydrocarbons to roughly 45%. This study presents the development of a bifunctional catalyst that integrates In₂O₃/ZrO₂ metal oxides with SAPO-11 molecular sieves, aiming at efficiently converting CO₂/CO mixtures into C₅−C₁₁ gasoline hydrocarbons. Catalysts with varying In/Zr ratios were prepared via co-precipitation. By employing a CO_x (CO/CO₂) co-feeding strategy (CO/CO_x = 0.5), the formation of by-product CO was significantly suppressed, thereby enabling the selectivity for gasoline hydrocarbons to exceed the maximum predicted by the Anderson-Schulz-Flory (ASF) model. Notably, under identical reaction conditions, the In₂Zr₁O_x/SAPO-11 catalyst exhibited higher performance compared with In₂O₃/SAPO-11 and ZrO₂/SAPO-11. The CO_x conversion was elevated by 1.7% and 0.2%, while the selectivity toward C₅–C₁₁ hydrocarbons was enhanced by 8.0% and 16.0%, respectively. Furthermore, the In₂Zr₁O_x/SAPO-11 catalyst delivered a single-pass performance of 24% CO_x conversion and 68% selectivity for C₅−C₁₁ hydrocarbons at 380 °C, 3 MPa and a gas hourly space velocity (GHSV) of 2400 mL/(min·g). Within this product distribution, isoparaffins accounted for 32.6% of the total components, corresponding to an isoparaffin/neoparaffin ratio of 12.3. After 150 h of stability testing, the catalyst maintained a single-pass CO_x conversion of 23% and a C₅−C₁₁ selectivity of ~65%, demonstrating excellent catalytic activity and promising potential for industrial application.