Several Ru-Ti oxide-based catalysts were investigated for the catalytic oxidation of HCl to Cl₂ in this work. The active component RuO₂ was loaded on different titanium-containing supports by a facile wetness impregnation method. The Ru-Ti oxide based catalysts were characterized by XRD, N₂ sorption, SEM, TEM, H₂-TPR, XPS, and Raman, which is correlated with the catalytic tests. Rutile TiO₂ was confirmed as the optimal support even though it has a low specific surface area. In addition to the interfacial epitaxial lattice matching and epitaxy, the extraordinary performance of Ru-Ti rutile oxide could also be attributed to the favorable oxygen species on Ru sites and specific active phase-support interactions. On the other hand, the influence of additive Ce on the RuO₂/TiO₂-rutile was studied. The incorporation of Ce by varied methods resulted in further oxidation of RuO₂ into RuO₂^δ+ and a modification of the support structure. The amount of favorable oxygen species on the surface was decreased. As a result, the Deacon activity was lowered. It was demonstrated that the surface oxygen species and specific interactions of the Ru-Ti rutile oxide were critical to HCl oxidation.

Co-Ni bi-metallic catalysts supported on Ce-Al₂O₃ (CA) were prepared with different Co ratios, and the catalytic behaviors were assessed in the n-decane steam reforming reaction with the purpose of obtaining high H₂ yield with lower inactivation by carbon deposition. Physicochemical characteristics studies, involving N₂ adsorption-desorption, X-ray diffraction (XRD), H₂-temperature-programmed reduction (H₂-TPR), NH₃-temperature-programmed desorption (NH₃-TPD), SEM-energy dispersive spectrometer (EDS), and transmission electron microscope (TEM)/HRTEM, were performed to reveal the textural, structural and morphological properties of the catalysts. Activity test indicated that the addition of moderate Co can improve the hydrogen selectivity and anti-coking ability compared with the mono-Ni/Ce-Al₂O₃ contrast catalyst. In addition, 12% Co showed the best catalytic activity in the series Co-Ni/Ce-Al₂O₃ catalysts. The results of catalysts characterizations of XRD and N₂ adsorption-desorption manifesting the metal-support interactions were significantly enhanced, and there was obvious synergistic effect between Ni and Co. Moreover, the introduction of 12% Co and 6% Ni did not exceed the monolayer saturation capacity of the Ce-Al₂O₃ support. Finally, 6 h stability test for the optimal catalyst 12%Co-Ni/Ce-Al₂O₃ demonstrated that the catalyst has good long-term stability to provide high hydrogen selectivity, as well as good resistance to coke deposition.

Catalytic behavior of alkali treated mordenite (H-MOR) in selective synthesis of ethylenediamine (EDA) via condensation amination of monoethanolamine (MEA) was investigated. Changes in the structural and acidic properties of alkali treated H-MOR were systematically investigated by N₂ adsorption/desorption isotherms, scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), temperature programmed ammonia desorption (NH₃-TPD), pyridine adsorption was followed by infrared spectroscopy (Py-IR), and X-ray fluorescence (XRF) analyses. The results show that alkali treatment produces more opening mesopores on the H-MOR crystal surfaces and leads to an increase in the number of B acid sites and the strength of the acid sites. The mesopores effectively enhance the rate of diffusion in the bulk catalyst. Moreover, the B acid sites are active sites in selective synthesis of EDA. Due to improvements in the diffusion conditions and reactivities, alkali treated H-MOR shows an excellent catalytic performance under mild reaction conditions. The conversion of MEA was 52.8% and selectivity to EDA increased to 93.6%, which is the highest selectivity achieved so far. Furthermore, possible mechanism for the formation of EDA is discussed.

Cyclohexane-containing semi-aromatic polyamides (c-SaPA) exhibit excellent comprehensive properties. Existing studies predominantly focus on synthesis and modification, while fundamental investigations into pyrolysis mechanisms remain limited, which restricts the development of advanced materials for high-performance applications such as automotive and energy systems. This study employs Reactive Force Field Molecular Dynamics (ReaxFF-MD) simulations to establish a pyrolysis model for poly(terephthaloyl-hexahydro-m-xylylenediamine) (PHXDT), systematically probing its pyrolysis kinetics and evolutionary pathways under elevated temperatures. The simulation results reveal an activation energy of 107.55 kJ/mol and a pre-exponential factor of 9.64 × 10¹³ s⁻¹ for the pyrolysis process. The primary decomposition pathway involves three distinct stages. The first is initial backbone scission generating macromolecular fragments, followed by secondary fragmentation that preferentially occurs at short-chain hydrocarbon formation sites alongside radical recombination. Ultimately, the process progresses to deep dehydrogenation, carbonization, and heteroatom elimination through sequential reaction steps. Mechanistic analysis identifies multi-pathway pyrolysis involving carboxyl/amide bond cleavage and radical-mediated transformations (N-C-O, C-C-O, OH· and H·), yielding primary products including H₂, CO, H₂O, CH₃N, C₂H₂, and C₂H₄. Crucially, the cyclohexane structure demonstrates preferential participation in dehydrogenation and hydrogen transfer reactions due to its conformational dynamic instability and low bond dissociation energy, significantly accelerating the rapid generation of small molecules like H₂.

Hydrogen fluoride and hydrofluoric acid are corrosive toward most metals, to understand the detailed reaction mechanisms and kinetics, theoretical investigations of the reactions of group IIB metals (M = Zn, Cd, Hg) with hydrogen fluoride (HF) at different temperatures were carried out. The calculated results suggest that the reactions goes through two steps including the oxidation reaction between M (M = Zn, Cd, Hg) and one HF molecule in the formation of MF and the further oxidation of MF by the other HF molecule to form final product MF₂. The temperature influences the reaction process, but it has little effect on the geometries of the reactant, complex, intermediate, transition state and product. The kinetic parameters including the pre-exponential factor A, activation energy E_a and reaction rate k for the reactions of group IIB metals (M = Zn, Cd, Hg) and HF at different temperatures were calculated, and the expressions of reaction rates k for the reactions between HF and M to form MF and then MF₂ (M = Zn, Cd, Hg) were derived. It is expected that the results will provide valuable insights into the chemical reactions of metals and HF, the mechanisms of corrosion and the kinetics.