Modeling of nanocluster geometries is essential for studying the dependence of catalytic activity on the available active sites. In heterogeneous catalysis, the interfacial interaction of the support with the metal can result in modification of the structural and electronic properties of the clusters. To tackle the study of a diverse array of cluster shapes, data-driven methodologies are essential to circumvent prohibitive computational costs. At their core, these methods require large data sets in order to achieve the necessary accuracy to drive structural exploration. Given the similarity in binding character of the transition metals, cluster shapes encountered for various systems show a large amount of overlap. This overlap has been utilized to construct a living data set which may be carried over across multiple studies. Iterative refinement of this data set provides a low-cost pathway for initialization of cluster studies. It is shown that utilization of transferable structural information can reduce model construction costs by more than 90%. The benefits of this approach are particularly notable for alloy systems, which possess significantly larger configurational spaces compared to the pure-phase counterparts.

A novel Ti3C2 synthesis method via strong alkaline etching (MXeneba) was developed to degrade dibutyl phthalate (DBP) using a CoP/MXeneba + peroxymonosulfate (PMS) system. The MXeneba's modified surface properties enabled stable Co2+ adsorption and homogeneous loading of ultrasmall CoP clusters post-phosphatisation. Complete DBP degradation was achieved within 30minutes, facilitated by reactive oxygen species (ROS: SO4·-, ·OH, O2·-, and 1O2) and the highly reduced titanium atoms promoting Co3+ to Co2+ conversion. Density functional theory (DFT) calculations elucidated PMS adsorption sites and active species for DBP degradation. This study clarifies the activation mechanism, linking catalyst structure to performance, and provides insights for future advanced oxidation processes in environmental remediation. The findings emphasize the practical application and significance of the CoP/MXeneba catalyst in treating harmful plasticisers in water, contributing to efficient and sustainable water purification methods. The research also highlights this novel catalyst system's robustness and versatility in tackling diverse pollutants.

Silica foam can be helpful substrate to tailoring heterogenous catalyst in various shapes and size. In this work, we have successfully prepared and modified Silica Foam that modified by magnetite nanoparticle (FM) and heteropoly acid (FMH). These new composites were characterized by FT-IR, XRD, SEM, TGA, DTG, NH3-TPD, and VSM. The result confirms that fine dispersity of magnetite nano particle and heteropoly acid into silica foam and without any significant change in structure of materials. The synthesized composites FM and FMH were used as catalysts for the esterification reaction of acetic acid with five different alcohols and the transesterification reaction of sunflower, animal fats, and waste oils. The results show that the efficiency of the esterification reaction for the FMH catalyst is about 98.8% and 78.8% for the transesterification reaction.

In this work, the electrochemical properties of Cu-complexes of di- and tri-amino-substituted tetraphenylporphyrins in dichloromethane were investigated by the cyclic voltammetry method. Electrooxidation of porphyrins in a dichloromethane solution produced polyporphyrin films on the electrode. The formation of polymers occurs through the amino groups of phenyl substituents with the generation of phenazine and dihydrophenazine fragments. The surface morphology and thickness of polyporphyrin films were studied using a scanning electron microscope. The surface of the poly-Cu5,15-di(4′-aminophenyl)-10,20-diphenylporphyrin film is a network of fibers of about 5 µm long and 0.2-0.3 µm thick. The film thickness is 14 µm. The surface of poly-Cu5,10,15-tri(4′-aminophenyl)-20-phenylporphyrin has large branched agglomerates of indefinite shape; the film thickness is 22 µm. The catalytic activity of the obtained polyporphyrin films in oxygen and carbon dioxide electroreduction reactions were evaluated. Poly-Cu5,10,15-tri(4′-aminophenyl)-20-phenylporphyrin was found to be more catalytically active in both reactions, which is evidently associated with a more developed surface of the polymer.

Carbonic anhydrase (CA) is an enzyme with unrivaled catalytic activity for CO2 hydration reactions. However, its high cost and poor stability have severely limited its industrial application in CO2 uptake. Constructing CA mimics is a promising strategy to overcome these limitations. In this work, a novel ZIF-8-based CA mimic, Cu@ZIF-8/Ag, was fabricated for CO2 capture and storage. Esterase experiments confirmed that Cu@ZIF-8/Ag had higher CA-mimicking activity than ZIF-8 and Cu@ZIF-8, indicating that Cu-doping and in-situ growth of Ag nanoparticles significantly increased CA-like activity. Simulating the mineralization process in industrial applications, Cu@ZIF-8/Ag yielded the highest CaCO3 yields. Additionally, Cu@ZIF-8/Ag has good reusability, with catalytic activity over 10% higher than ZIF-8 even after seven adsorption and regeneration cycles. This activity-enhanced Cu@ZIF-8/Ag carbonic anhydrase mimic shows great potential for future CO2 capture.

To address the shortage of fossil energy, the development of affordable and efficient non-precious metal catalysts for oxygen evolution reaction (OER) from electrocatalytic water splitting is still a crucial challenge. Herein, the bimetallic NiFe metal-organic frameworks (MOFs) are synthesized by hydrothermal and electro-deposition. Benefiting from the synergistic effect of Fe and Ni, the catalyst demonstrates extraordinary activity, which exhibits favorable OER catalytic activity in 1 M KOH solution with an overpotential of 206 mV at 10 mA cm-2. Meanwhile, the obtained NiFe-NDC presents promising stability in the 20 h test at 50 mA cm-2.

Binuclear transition metal complexes featuring metal–metal bonds exhibit distinct structural and electronic properties that significantly influence their reactivity and catalytic performance. This review explores the fundamental aspects of these complexes, with a focus on the nature of metal–metal interactions, which can vary from weak to strong based on the metal identities, oxidation states, and ligand environments. Furthermore, the review delves into basic redox processes, bond activation, and catalytic applications, considering the cooperative effect of the second metal center. The review also includes case studies of important catalytic processes, such as hydrogenation, hydroformylation, nucleophilic addition and substitution, cross coupling reactions, polymerization, carbene and nitrene transfer reactions, and CH bond activation and functionalization, to illustrate the role of metal–metal cooperativity in facilitating these transformations. These insights provide a comprehensive understanding of the design of next-generation catalysts with enhanced efficiency and selectivity.

Volatile organic compounds (VOCs) are one of the main sources of atmospheric haze and pose a threat to human health. Electrocatalysis is a technique that catalyzes chemical reactions by applying an electrical potential, which offers mild reaction conditions and environmental friendliness, making it highly promising for the treatment of VOCs. In this research, a series of deep eutectic solvent (DES) modified Ni/SnOx nanosheets doped with different Sb doping amounts (Ni/SnOx-Sb-DES) have been prepared and applied to the electrooxidation of toluene. In the process of electrochemical gas–solid interface catalysis, the content of reactive oxygen species released on Ni/SnOx-Sb-DES electrodes are affected by the specific surface area and the number of oxygen vacancies. Electrochemical characterization discovered that there are significant differences in overpotential among catalysts of different ratios, thus affecting catalytic activity of Ni/SnOx-Sb-DES. Among them, the Ni/SnOx-Sb-DES with best ratio removal rate of toluene reached 83.07%, while the selectivity of CO2 was greater than 95%. This study proposes a method for removing VOCs at ambient temperatures, aiming to provide a new avenue for commercial applications in environmental-related fields.

Asimple and efficient strategyhas been developed for the synthesis of organic nitrate estersviavisible-light-induced multi-componentnitrooxylationreactionsof α-diazoesters,cyclic ethers, and tert-butyl nitrite under open air atmosphere.This transformation could be conducted under mild and metal-free conditions to providea number of organic nitrate estersin moderate to good yieldsusing air as the green oxidant.

Novel metal-free iodine (I2)-catalyzed [5 + 1] carbonylation of 2-alkenyl/pyrrolylanilines with carbon disulfide (CS2) as the carbonylating reagent has been developed. This innovative method allows for the synthesis of valuable derivatives such as 4-aryl-2-quinolinones and pyrrolyl-fused quinoxalinones. Notably, this work represents the first instance where CS2 has been utilized as a carbonylating reagent source. The protocol demonstrates the utilization of various substrates, leading to diverse reactions that afford excellent yields under mild conditions. The method also shows good compatibility with functional groups present in the substrates, further enhancing its synthetic utility. Importantly, the developed reaction exhibits scalability, enabling gram-scale synthesis, and shows promise for the synthesis of druglike molecules. In this catalytic system, CS2 serves as the carbonyl source, while dimethyl sulfoxide plays multiple roles, including acting as an oxidant and a solvent. Mechanistic studies have been conducted to elucidate the underlying processes, with the formation of quinolone-2-thiones identified as crucial intermediates, facilitating the carbonylation annulation process.