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.

High-throughput materials screening algorithm based on first-principles density functional theory and artificial neural network for high-entropy alloys.

This work introduced the high-throughput phase prediction of PtPd-based high-entropy alloys via the algorithm based on a combined Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) and artificial neural network (ANN) technique. As the first step, the KKR-CPA was employed to generate 2,720 data of formation energy and lattice parameters in the framework of the first-principles density functional theory. Following the data generation, 15 features were selected and verified for all HEA systems in each phase (FCC and BCC) via ANN.

On a high photocatalytic activity of high-noble alloys Au-Ag/TiO catalysts during oxygen evolution reaction of water oxidation.

The analysis via density functional theory was employed to understand high photocatalytic activity found on the Au-Ag high-noble alloys catalysts supported on rutile TiO during the oxygen evolution of water oxidation reaction (OER). It was indicated that the most thermodynamically stable location of the Au-Ag bimetal-support interface is the bridging row oxygen vacancy site. On the active region of the Au-Ag catalyst, the Au site is the most active for OER catalyzing the reaction with an overpotential of 0.

Recent developments on bismuth oxyhalides (BiOX; X = Cl, Br, I) based ternary nanocomposite photocatalysts for environmental applications.

Photocatalytic treatment of organic pollutants present in wastewater using semiconductor nanomaterials under light irradiation is one of the efficient advanced oxidation processes. Stable metal oxide (e.g.

Experimental and computational investigation on underlying factors promoting high coke resistance in NiCo bimetallic catalysts during dry reforming of methane.

Global warming remains one of the greatest challenges. One of the most prominent solutions is to close the carbon cycle by utilizing the greenhouse gas: CO and CH, as a feedstock via the dry reforming of methane (DRM). This work provided an insight into how the NiCo bimetallic catalyst can perform with high stability against coking during DRM compared to the Ni and Co monometallic catalysts, in which the experimental and computational techniques based on density functional theory were performed.

Experimental and computational study on roles of WO promoting strong metal support promoter interaction in Pt catalysts during glycerol hydrogenolysis.

Biodiesel is of high interest due to increased demand for energy with the concern regarding more sustainable production processes. However, an inevitable by-product is glycerol. Hence, the conversion of this by-product to higher-value chemicals, especially 1,3-propanediol (1,3-PDO) via glycerol hydrogenolysis reaction, is one of the most effective pathways towards a profitable process.

Performance controlled via surface oxygen-vacancy in Ti-based oxide catalyst during methyl oleate epoxidation.

The catalytic performance with high conversion and high selectivity of Ti-based oxide catalysts have been widely investigated. Besides, stability, which is an essential parameter in the industrial process, lacked fundamental understanding. In this work, we combined computational and experimental techniques to provide insight into the deactivation of P25 and TS-1 Ti-based oxide catalysts during the methyl oleate (MO) epoxidation.