Structure-activity relationship of ZIF-8@PAN derived N-doped carbon fibers in persulfate activation for tetracycline degradation: Integrated DFT and experimental investigations.

Interface engineering of Ni/CoMoO4 heterostructure for high-efficiency water electrolysis in alkaline media.

Several Ru catalysts deposited on amorphous aluminosilicate supports of different types (Al-MCM-41, Al-SBA-15 and aluminosilicate meso-cellular foam Al-MCF) with variable textural and acidic characteristics were prepared. The obtained catalysts were investigated in the hydrocracking of n -hexadecane in a continuous fixed-bed reactor yielding hydrocarbons in the jet fuel range. Efficient catalytic performance (45 – 60% conversion at 220 o C) at comparatively low temperatures (200 – 240 o C) resulting mainly in linear C10 – C15 alkanes was observed. More stable catalytic performance of Ru/Al-MCF was attributed to more open mesoporous structure of the initial supports in comparison with Al-MCM-41 and Al-SBA-15 possessing smaller cylindrical pores or micropores, respectively, which can be blocked with the reaction intermediates/coke. In terms of n -hexadecane conversion, the catalysts can be ranged in the following order: Ru/Al-MCF ˃ Ru/Al-SBA-15 ˃ Ru/Al-MCM-41 which correlates with the density of Brønsted acid sites calculated as the ratio of their concentration to the mesopore specific surface area. The synthesized materials provide high selectivity towards normal alkanes compared to corresponding isomers ( normal/iso ratio up to ca. 240). The corresponding normal/iso ratio is decreased in the following range: Ru/Al-MCM-41 ˃ Ru/Al-SBA-15 ˃ Ru/Al-MCF and can be correlated with the fraction of strong Brønsted acid sites which promote isomerization. • Aluminosilicate-supported Ru catalysts for continuous hydrocracking of n -hexadecane • Highly active at low temperatures (200 – 240 o C) yielding linear C10 – C15 alkanes • Catalytic activity correlated with the density of Brønsted acid sites • Higher degree of intimacy between acid and metal sites for Ru/Al-MCF • An extremal dependence of the TOF values on the site density

Widening the ammonia selective catalytic reduction window over copper-based SSZ-39 zeolites: Synergy of copper(II) ions and copper oxide clusters.

Significantly enhanced Fenton-like degradation activity over oxygen vacancies introduced FeOOH through synergistic effect between active species.

Dual MOF-derived porous carbon composites: Preparation of efficient bifunctional catalysts by pyrolytic protection strategy

Cobalt-modified catalyst derived from cold-rolled sludge for phenol degradation via PMS-activated fenton-like reaction: Performance and mechanistic investigation.

An efficient iron phosphorus oxide catalyst for selective oxidation of n-butane to maleic anhydride: Phase regulation enhances catalytic performance

Magnetic erbium-doped copper ferrite nanoparticles: Facile synthesis, characterization, and application as an efficient heterogeneous reusable catalyst for cyclohexane oxidation

Target prepared Nitrogen-Doped lignin biochar anchored Co-Mn oxides for directed singlet oxygen generation in fenton-like Reactions: Performance and mechanism.

Two-step in-situ fabricated IrCoOx@CNTs as efficient bifunctional catalysts for overall water splitting

Synergistic ligand anchoring and electronic modulation in CeMIL-101-NH₂ boosting ultrasmall Niδ+ sites for efficient catalytic hydrogenation.

Carbon-supported bimetallic RuCu catalyst for efficient hydrogen evolution from ammonia borane hydrolysis.

Design of process for stabilization of ultrafine iron oxide nanostructures and their application as efficient catalyst for chlorine evolution reaction and water remediation

Synergistic effect between Pt and Ir in PtIr/TiO2 bimetallic catalysts boosting methane combustion activity.

Mechanistic insights into methane activation over zirconium-based metal-organic framework-supported transition metals: Hydrogen-atom transfer, proton-coupled electron transfer, and framework-induced bimetallic catalysis.

Polyoxovanadate–based hybrids with chain–like vanadium clusters as efficient catalysts for sulfide oxidation

Ru(II)–NHC complexes bearing benzhydryl ligand: Potent anticancer agents and highly efficient catalysts for transfer hydrogenation

Chlorine evolution reaction (CER), pivotal for modern chemical manufacturing, remains hindered by catalyst deactivation and competitive oxygen evolution reaction. To address these, a Mott-Schottky heterojunction electrocatalyst was demonstrated via in situ growth of Ru-RuO2 nanoparticles on TiO2 nanotubes (NTs). The difference of work functions renders electron spontaneous migration at the heterojunction interface, generating a built-in electric field and upshifting the d-band center of the catalyst, which optimizes the adsorption to key intermediates and strengthens catalyst-support interaction. The resultant self-supporting Ru-RuO2/TiO2 NTs electrode exhibits excellent CER performance with low overpotential of 43 mV at 50 mA cm-2. Crucially, the electrode demonstrates 95.8% Cl2 selectivity and stable operation over 600 h at 100 mA cm-2, significantly surpassing Ru-RuO2/Ti plate (selectivity: 87.7%, stability: ∼70 h) and dimensionally stable anode (selectivity: 84.8%, stability: ∼100 h). This work demonstrates a feasible pathway to design efficient CER self-supporting catalysts for the chlor-alkali industry and environmental protection.

Mitigating polysulfide shuttling and sluggish redox kinetics is crucial for the practical utilization of lithium-sulfur batteries (LSBs). Using first-principles density functional theory calculations, we investigate a series of N6-coordinated dual-atom catalysts (DACs) to identify efficient and cost-effective catalysts for the sulfur reduction reaction (SRR). Our results demonstrate that, compared with single-atom catalysts (SACs), DACs exhibit improved Li polysulfide adsorption and redox conversion through cooperative metal-sulfur interactions and frontier-orbital-mediated electronic coupling between adjacent metal centers. In particular, (N3)Fe-Ni(N3) and (N3)Fe-Pt(N3) show the most favorable SRR activity, with optimal adsorption energies (-1.0 to -2.3eV), low free-energy changes (ΔG ≤0.5eV) for the Li2S2 to Li2S conversion, and facile Li2S decomposition barriers (≤1.0eV). Additionally, to accelerate catalyst screening, we introduce precise and accelerated configuration evaluation (PACE), a machine-learning-accelerated DFT workflow that integrates machine learning (ML) interatomic potentials with automated configuration evaluation. Furthermore, to rapidly predict the ΔG for unexplored DACs, we developed a regression model using physically interpretable descriptors. Finally, the electronic structure analyses reveal that the superior catalytic behavior arises from the unique nature of frontier orbitals that enables the dual metal centers to function as a "charge-transfer highway," optimal metal-metal covalent bonding that stabilizes reaction intermediates, and desirable d-band positioning that tunes adsorbate binding. This combined mechanistic and ML-DFT strategy offers general design principles based on the electronic and orbital fingerprints for identifying high-performance SRR catalysts for next-generation LSBs.