Under the carbon neutrality strategy, biomass boilers have emerged as key facilities for renewable energy utilization, yet are characterized by low-concentration SO₂ emissions. Ca-based dry desulfurization presents a promising technology for biomass boiler flue gas purification due to its compact structure, low capital investment and simple operation and maintenance. However, it is generally limited by the low adsorbent utilization and insufficient desulfurization efficiency. Herein, this study developed a novel Ca-Mn composite adsorbent through a synergistic strategy integrating F127 surfactant to optimize dispersion and Mn loading to enhance oxidation efficiency. The resulting adsorbent not only significantly increased the breakthrough sulfur capacity of the Ca-based material but also markedly improved the synergistic removal of Hg⁰. It was demonstrated that the introduction of Mn elements and F127 effectively suppressed the agglomeration of Ca(OH)₂ crystallites and induced an oxygen vacancy-rich structure, while simultaneously optimizing the pore structure of the adsorbent. The modified adsorbent exhibited the enlarged specific surface area and pore volume, which favored to enhance the reaction mass transfer and effectively prevent the pore blockage and coverage of active sites by desulfurization products. The Mn sites and oxygen vacancies formed catalytic centers, which not only accelerated the desulfurization reaction by promoting SO₂ oxidation but also enabled the adsorbent to couple with Hg⁰ catalytic oxidation functionality. Consequently, the simultaneous removal of SO₂ and Hg⁰ was significantly enhanced on the Ca-Mn composite adsorbent.

The CO₂ dry reforming of methane (DRM) reaction represents a pivotal technology for CO₂ utilization technology within the dual-carbon framework, offering significant advantages in carbon reduction, emission mitigation, and the production of value-added chemicals. However, research reports on shaped catalysts suitable for industrial-scale DRM processes remain limited. In this work, a monolithic catalyst was constructed using honeycomb cordierite as the structural support, and the effects of organic and inorganic binders on the coating structure and catalytic performance were systematically investigated. Comparative studies revealed that the active coating fabricated with an inorganic aluminum sol exhibited a continuous uniform morphology and demonstrated excellent adhesion strength. Simultaneously during high-temperature calcination, elemental diffusion within the Al₂O₃ networks bridged the cordierite surface with active catalyst particles, forming a (Ni-Mg)Al_xO₄ composite structure. This created robust “metal-support” interactions between active sites and the residual alumina matrix. The interconnected mesoporous framework provided superior pore confinement, which ultimately contributed to strong coating adhesion, enhanced activity and improved resistance to carbon deposition in the monolithic m-NCM-Al-sol catalyst. In contrast, mesoporous network coatings derived from inorganic silica sol suffered from coating detachment and catalytic activity loss due to heterogeneous surface structures and poor adhesion. Organic binders demonstrated inferior performance compared to inorganic binders in macroscopic coating uniformity, adhesion strength, mesoporous confinement capability and localized electronic effects, resulting in the poorest catalytic performance among modified samples. Furthermore, by optimizing the aluminum sol coating process parameters such as binder content, active component dosage, and coating cycles, a synergistic balance between coating thickness and mass transfer performance was achieved. The optimized integrated catalyst demonstrated excellent performance in DRM reactions. This work provides valuable insights for controlling and constructing high-performance shaped catalysts with cordierite coatings.

Metal oxide catalysts have emerged as highly promising materials for the CO₂ cycloaddition reaction, owing to their tunable composition, facile separation, reusability and low cost. Previous studies have identified that the type and ratio of metal dopants, surface defect characteristics and crystal plane orientation are critical factors affecting catalytic performance. Despite this potential, systematic investigations into metal oxide catalysts for CO₂ cycloaddition remain limited and a comprehensive understanding of the underlying reaction mechanisms is hindered by the lack of extensive, well-curated datasets. To address this gap, this study establishes a systematic and comprehensive dataset of metal oxides including layered double hydroxide (LDH) and ZnO catalysts, encompassing variations in metal dopant type and ratio, defect characteristic and crystal plane orientation. Through high-throughput calculations, we have generated a robust multi-dimensional dataset containing elementary reaction energies, vibrational frequencies, Bader charges and density of states. A rigorous two-tiered quality control protocol is applied to both computational parameter settings and output results, ensuring the integrity and reliability of the data. This dataset, providing complete raw calculation files, offers a reliable foundation for exploring catalytic performance, structure-performance relationships and reaction mechanisms of metal oxide catalysts in CO₂ cycloaddition.

Methanol steam reforming (MSR) stands as a pivotal process for efficient hydrogen production. In this study, density functional theory (DFT) calculations were employed to conduct a comparative analysis of the MSR reaction mechanism on PdCu(111) and PtCu(111) bimetallic surfaces. The investigation unveiled the underlying mechanism by which alloying modulates reaction pathways and overall catalytic performance. Notably, Cu sites were found to stabilize adsorption of OH and CH₂O species, whereas Pd/Pt sites exhibited a preferential affinity for CO molecule. This spatial site separation facilitates progression along the formate pathway. PdCu(111) demonstrated superior overall catalytic performance compared to PtCu(111), with water dissociation identified as the rate-determining step (RDS), featuring an activation energy of only 0.74 eV. The bimetallic synergy breaks the inherent contradiction between the activity and selectivity of monometallic catalysts: Cu sites serve as a source of hydroxyl groups, while Pd/Pt sites enhance C–H bond cleavage efficiency, ultimately enabling high methanol conversion alongside low CO formation. From the perspectives of electronic structure and geometric configuration, this study establishes a theoretical framework to guide the rational design of high-performance bimetallic catalysts for MSR.

The sulfur dioxide produced by the combustion of sulfur-containing aromatic compounds in fuels are a major contributor to atmospheric pollution. Due to its mild reaction conditions and excellent efficiency in removing aromatic sulfides, oxidative desulfurization has become a crucial complement to hydrodesulfurization technology. Metal doping represents an effective strategy for modulating the electronic structure of catalysts and enhancing their catalytic performances. In this study, Mn-doped Co-V-O metal oxide (Mn-Co-V-O) was successfully synthesized via a reflux method followed by high-temperature calcination. The structure, morphology, and surface chemical composition of Mn-Co-V-O were systematically characterized using FT-IR, XRD, SEM, XPS and UV-vis DRS. The oxidative desulfurization (ODS) performance of the catalyst toward dibenzothiophene (DBT) was evaluated using oxygen as a green oxidant. Results indicated that Mn doping significantly enhanced the ODS activity of Mn-Co-V-O compared to the undoped Co-V-O. Under optimized reaction conditions, the direct removal rate of DBT reached 81.6%. When combined with an extraction process, the desulfurization rate was further increased to 98.0%. Mechanistic studies revealed that Mn doping effectively increased the surface oxygen vacancy concentration, facilitating the activation of oxygen to generate superoxide radicals ($\cdot {\mathrm{O}}_2^- $). Free radical trapping experiments confirmed that $\cdot {\mathrm{O}}_2^- $served as the key active species responsible for the selective oxidation of DBT to DBTO₂. This study provides an important reference for the design of highly efficient metal oxide catalysts applicable to deep oxidative desulfurization in the future.

Conducting polymers are promising candidates for aqueous ion batteries, owing to their high conductivity, environmental friendliness, and flexibility. Electropolymerization offers a facile route to construct conducting polymers at the surface of conductive substrates with controlled loading, morphology and structure. This dataset compares the electrochemical energy storage performance of some conducting polymers in aqueous electrolytes. Monomers to construct conducting polymers involve 1,10-phenanthroline, 5-amino-2-naphthalenesulfonic acid, o-aminophenol, 1,5-diaminonapthalene, s-triazine, and some aromatic molecules with multiple carbonyl and imino groups. The electrolytes used to investigate the charge storage performance of these conducting polymers include aqueous sulfuric acid, zinc sulfate, ammonium sulfate, potassium hydroxide, and zinc trifluoromethanesulfonate solutions. Galvanostatic charge-discharge method at various active material mass-normalized current densities is used to evaluate the specific capacities of these conducting polymers. The total volume of this dataset is 266 MB with 490 files. This dataset can serve as the reference for the future design of electrode materials for electrochemical energy storage devices including aqueous ion batteries and supercapacitors.

Cyclohexene is an important raw material for nylon production, and the selective hydrogenation of benzene is a key route for preparing cyclohexene. To promote data sharing and reuse in this field, we collected and standardized experimental data on the hydrogenation of benzene to cyclohexene from publicly available literature and constructed a comprehensive dataset containing catalyst composition, reaction conditions, and reaction results (conversion, selectivity and yield). This data descriptor details the source, field definitions, generation and processing workflow, quality control, sharing approach and usage recommendations of the dataset, with the aim of providing a reusable data foundation for subsequent statistical analysis, machine learning modeling, experimental design, and catalyst screening.

Hierarchical aluminum-rich zeolites show promising potential in the Knoevenagel condensation; however, their synthesis is hindered by high preparation cost and energy consumption. To address these issues, a green synthetic route has been developed for preparing hierarchical NaY zeolite using submolten salt (SMS) activated perlite as the sole source of silicon and aluminum. Comprehensive characterization shows that the NaY zeolite synthesized from SMS activated perlite exhibits high purity and crystallinity. This aluminum-rich NaY zeolite, with a framework SiO₂/Al₂O₃ molar ratio of approximately 4.2, features intercrystalline mesopores, a large external surface and abundant basic sites. Investigation into the crystallization process of the hierarchical NaY zeolite indicates that during the initial stage, small crystals assemble and grow on the surface of SMS activated perlite. As crystallization proceeds, the zeolite crystals rapidly grow and aggregate around the activated sample, ultimately forming a crystal-packed morphology. In the Knoevenagel condensation of benzaldehyde with ethyl cyanoacetate, the synthesized hierarchical NaY zeolite demonstrates higher benzaldehyde conversion compared to conventional counterparts.

Slag gasification represents one of the key technologies for the clean and resource-oriented treatment of organic solid wastes with high heavy-metal content, such as landfilled municipal solid waste. Using rice husk as a silicon source, this work investigated the effect of rice-husk addition on the vitrification of landfilled-waste slag and the solidification behavior of heavy metals. The results demonstrated that the incorporation of rice husk (5%−10%) lowered the flow temperature of the slag and effectively suppressed heavy-metal leaching. Specifically, the leaching concentrations of Cr and Zn decreased from 41.60 and 108.00 mg/L to 5.89 and 7.10 mg/L, respectively. The active SiO₂ introduced by rice husk promoted the formation of highly polymerized siloxane networks (Q³, Q⁴), which inhibited gasification-induced migration of heavy metals and enhanced physical encapsulation of them. Concurrently, it facilitated the incorporation of Zn²⁺, Cr³⁺ and Cu²⁺ via substitution or solid-solution mechanisms into stable mineral phases such as Zn₂SiO₄ and CuFe₂O₄, immobilizing them in garnet and spinel structures. This process increased the residual fraction and reduced the bioavailability of the heavy metals. The present study elucidates the mechanistic role of rice husk in modulating slag structure and heavy-metal immobilization, thereby provides a theoretical basis for the clean and efficient co-treatment of landfilled waste and biomass through a “treating waste with waste” strategy.

Lignin pyrolysis is a promising avenue for the sustainable production of high-value phenolic chemicals. Nevertheless, unraveling the intricate radical reaction network remains a major bottleneck to optimizing product selectivity. This work constructs a standardized DFT computational database, which systematically describes the fast pyrolysis of vanillyl alcohol at 823.15 K. The database features out three key components, including primary reaction pathways, thermodynamic energy barriers, and atomic-level electronic fingerprints. Ultimately, the construction of this database not only provides an important reference for data-driven catalyst development, but also lays a theoretical foundation for the precise regulation of lignin depolymerization.