Experimental and first-principles investigation on how support morphology determines the performance of the Ziegler-Natta catalyst during ethylene polymerization.

One class of the Ziegler-Natta catalysts (ZNC) - the TiCl/MgCl having triethyl aluminum (AlEt), has been widely utilized during ethylene polymerization. Although the Ti species plays the role of a major active site, an increase of Ti species does not always improve the activity of ZNC. Herein, investigations of experiments and density functional theory (DFT) elucidate this inverse effect of the increased amount of TiCl deposition in ZNC because of the pretreatment process.

Pd-loaded hierarchical titanosilicalite-1 catalysts on CO cycloaddition with epoxides: Experimental and DFT investigations.

This work presents the synthesis of Pd-loaded microporous titanosilicalite-1 (Pd/TS-1) and Pd-loaded hierarchical titanosilicalite-1 (Pd/HTS-1) with abundant mesopores (2-30 nm) inside the framework via hydrothermal method using polydiallydimethyl ammonium chloride as the non-surfactant mesopore template. XRD, N sorption, FT-IR, FESEM-EDX, TEM, XPS, and DR-UV techniques were used to characterize the morphological and physicochemical properties of the synthesized materials. These materials were tested as heterogeneous catalysts, along with tetrapropylammonium bromide as co-catalyst, for cycloaddition reactions of CO with epoxides to produce cyclic carbonates.

The Underlying Catalytic Role of Oxygen Vacancies in Fatty Acid Methyl Esters Ketonization over TiO Catalysts.

Recently, interest in converting bio-derived fatty acid methyl esters (FAMEs) into added-value products has significantly increased. The selectivity of ketonization reaction in the conversion of the FAMEs has significantly hampered the efficiency of this process. Herein, this work reports the preparation of catalysts with different levels of oxygen vacancies while the crystal phase remained unchanged.

A density functional theory study on how γ-AlO - Boehmite transformation affects carbon evolution during aqueous-phase reaction.

Gamma-alumina (γ-AlO), one of the most common materials, is commercially used in many catalytic applications, including the active catalyst and support. However, the problem of fast deactivation makes the utilization of the γ-AlO challenging. This work elucidates the mechanism of coke formation consisting of coke deposition and evolution on γ-AlO(110) surfaces in differential conditions, including; clean and hydroxylation γ-AlO(110) in terms of partial and fully hydroxylation of OH/γ-AlO(110) and AlOOH(010), respectively.

First-principles-driven catalyst design protocol of 2D/2D heterostructures for electro- and photocatalytic nitrogen reduction reaction.

Ammonia synthesis from nitrogen is a vital process and a necessity in a variety of applications including energy, pharmaceutical, agricultural, and chemical applications. The electro- and photocatalytic nitrogen reduction reactions (NRRs) are promising sustainable processes operated under milder conditions than the conventional Haber-Bosch process. However, the main pain points of these catalytic processes are their low selectivity and low efficiency.

Design, synthesis, and evaluation of the anticancer activity of 2-amino-aryl-7-aryl-benzoxazole compounds.

A series of 2-amino-aryl-7-aryl-benzoxazole derivatives have been designed, synthesized, and evaluated as anticancer agents. Fourteen of the compounds exhibited cytotoxic effects toward human A549 lung cancer cells. We found 12l was the most potent with an EC of 0.