Strong metal-support interactions of TiO interface-loaded Pt constructed under different atmospheres for adjusting the hydrogen storage reaction performance of -ethylcarbazole.

In this study, two series of samples (r-Pt/TiO prepared with a hydrogen pretreatment and r-Pt/TiO prepared with an oxygen pretreatment) were prepared by treating commercial TiO supports in different atmospheres to establish different TiO interfacial structures, followed by the addition of platinum nanoparticles (NPs) for the catalyzed hydrogenation/dehydrogenation cycle of -ethylcarbazole (NEC). The kinetic analysis and reaction mechanism were investigated by combining XRD, Raman, CO-DRIFT, HRTEM, XPS, H-TPD and DFT calculations. It was found that the performance of the samples for the NEC system's cyclic hydrogen storage could be modulated by treating the TiO interfacial structure with different atmospheres varying the extent of strong metal-support interaction (SMSI).

Modulate synthesis of CeMn solid solution using various alcohols for toluene catalytic oxidation: synergistic effect of Ce-Mn and reaction mechanism.

A redox co-precipitation method was employed to synthesize CeMn homogeneous solid solutions, utilizing various alcohols as activating agents. Ethanol effectively orchestrated the precipitation of CeO and MnO, promoting their co-growth. As a result, the CeMn-EA achieved 90 % toluene conversion at 218 ℃ (T =218 ℃) with a weight hourly space velocity (WHSV) of 48000 ml/(g·h).

Global epidemiology and genetic diversity of mcr-positive Klebsiella pneumoniae: A systematic review and genomic analysis.

The rapid increase of mcr-positive Klebsiella pneumoniae (K. pneumoniae) has received considerable attention and poses a major public health concern. Here, we systematically analyzed the global distribution of mcr-positive K.

Global distribution and genetic characterization of bla-positive plasmids in Escherichia coli.

In recent years, the emergence of bla-encoding Escherichia coli (E. coli) poses a significant threat to human health. Here, we systematically analyzed the global geographic distribution and genetic characteristics of 328 bla-positive E.

Wet peroxide oxidation process catalyzed by Cu/AlO: phenol degradation and Cu dissolution behavior.

Catalytic wet peroxide oxidation (CWPO) has become an important deep oxidation technology for organics removal in wastewater treatments. Supported Cu-based catalysts belong to an important type of CWPO catalyst. In this paper, two Cu catalysts, namely, Cu/AlO-air and Cu/AlO-H were prepared and evaluated through catalytic degradation of phenol.

Support Effect of Boron Nitride on the First N-H Bond Activation of NH on Ru Clusters.

Support effect is an important issue in heterogeneous catalysis, while the explicit role of a catalytic support is often unclear for catalytic reactions. A systematic density functional theory computational study is reported in this paper to elucidate the effect of a model boron nitride (BN) support on the first N-H bond activation step of NH on Ru ( = 1, 2, 3) metal clusters. Geometry optimizations and energy calculations were carried out using density functional theory (DFT) calculation for intermediates and transition states from the starting materials undergoing the N-H activation process.

Selective Adsorptive Desulfurization with Alkaline-Earth Metal-Modified Zeolites in Oil in the Presence of Olefin.

Adsorptive desulfurization (ADS) was a hopeful method for deep desulfurization of oil in mild conditions. In this paper, based on the alkaline-earth (AE) metal-modified Y zeolite (AEY), synthesis, systematic characterization, ADS performance test, and analysis of related adsorption mechanisms were carried out. The crystal and pore structure of Y zeolite were not damaged after ion exchange of AE, while the amount of acid sites and the ratio of Lewis/Bronsted acid sites were both decreased.

A density functional theory study on the adsorption of different organic sulfides on boron nitride nanosheet.

The adsorption of methanethiol (MT), thiophene (T), benzothiophene (BT), dibenzothiophene (DBT) on hexagonal boron nitride (h-BN) has been investigated by the framework of the density functional theory (DFT) calculations in this work. The prefer adsorption sites and interfacial angles of different sulfur compounds on the surface of the h-BN are investigated and analyzed. The adsorption energy results indicated that the adsorption of MT ( ≈ -6 kcal mol), T ( ≈ -10 kcal mol), BT ( ≈ -15 kcal mol), and DBT ( ≈ -21 kcal mol) on monolayer h-BN is physical interaction, and the value of on bilayer h-BN is more than that on monolayer h-BN 0.

Supported Ni Catalysts: Simple Vapor Deposition Preparation Method and Improved Catalytic Performance for Oxidative Dehydrogenation of Ethane.

Developing new methods of catalyst preparation is one of the most important tasks in the field of catalysis. A simple one-tube vapor deposition (VD) is provided in this paper for preparing the supported Ni catalyst. Ni(acac) was used as the Ni precursor.

Analysis of the features of 105 confirmed CRISPR loci in 487 Klebsiella variicola.

Klebsiella variicola, an emerging human pathogen, poses a threat to public health. The horizontal gene transfer (HGT) of plasmids is an important driver of the emergence of multiple antibiotic-resistant K. variicola.

Characterization and diversity of CRISPR/Cas systems in Klebsiella oxytoca.

CRISPR (clustered regularly interspaced short palindromic repeats)/Cas (CRISPR-associated protein) system is a crucial adaptive immune system for bacteria to resist foreign DNA infection. In this study, we investigated the prevalence and diversity of CRISPR/Cas systems in 175 Klebsiella oxytoca (K. oxytoca) strains.

On the mechanism of acceptorless dehydrogenation of N-heterocycles catalyzed by BuOK: a computational study.

The catalytic acceptorless dehydrogenation (ADH) of saturated N-heterocycles has recently gained considerable attention as a promising strategy for hydrogen release from liquid organic hydrogen carriers (LOHCs). Recently, a simple BuOK base-promoted ADH of N-heterocycles was developed by Yu ( 2019, , 3958). However, it is still open as to how the BuOK plays a catalytic role in the ADH process.

Analysis of the Differential Expression and Antiviral Activity of Porcine Interferon-α In Vitro.

Porcine interferon α (poIFN-α) is a crucial cytokine that can prevent and treat viral infections. Seventeen functional porcine IFN-α subtypes were found in the porcine genome. In this study, multiple sequence alignment was performed to analyze IFN-α protein structure and function.

Genomic Insights into CRISPR-Harboring Plasmids in the Klebsiella Genus: Distribution, Backbone Structures, Antibiotic Resistance, and Virulence Determinant Profiles.

CRISPR systems are often encoded by many prokaryotes as adaptive defense against mobile genetic elements (MGEs), but several MGEs also recruit CRISPR components to perform additional biological functions. Type IV-A systems are identified in Klebsiella plasmids, yet the distribution, characterization, and role of these plasmids carrying CRISPR systems in the whole Klebsiella genus remain unclear. Here, we performed large-scale comparative analysis of these plasmids using publicly available plasmid genomes.

Supported Pt-Cu bimetallic catalysts: preparation and synergic effects in their catalytic oxidative degradation of aniline.

Catalytic Fenton oxidation is an effective way to remove organic pollutants in water, and the performance of the catalyst is a key issue for the competiveness of this method. In this work, various supported bimetallic Pt-Cu catalysts were prepared by different impregnation methods and their performances for catalytic Fenton oxidation of aniline in water were investigated. In the different impregnation methods employed, factors including the reduction method of the metal precursor, type of catalytic support, and loading of metal were investigated.

Mechanistic insights into the C-H activation of methane mediated by the unsupported and silica-supported VOOH and CrOOH: a DFT study.

The direct activation and conversion of methane has been a topic of interest in both academia and industry for several decades. Deep understanding of the corresponding mechanism and reactivity mediated by diverse catalytic clusters, as well as the supporting materials, is still highly desired. In this work, the regulation mechanism of C-H bond activation of methane, mediated by the closed-shell VOOH, the open-shell CrOOH, and their silica supported clusters, has been investigated by density functional theory (DFT) calculations.

Mechanistic Insights into Visible-Light-Driven Dearomative Fluoroalkylation Mediated by an Electron Donor-Acceptor Complex.

Electron donor-acceptor (EDA) complex photochemistry has become a burgeoning topic in the synthetic radical chemistry mediated by visible light; however, the theoretical insights into the reaction mechanisms are limited. Herein, accurate electronic structure calculations at the CASPT2//CASSCF/PCM level of theory were performed to investigate the paradigm example of EDA complex-enabled photoreaction for visible-light-driven dearomative perfluoroalkylation of β-naphthol. The excitation energy levels of the EDA complex are controlled by noncovalent interactions because the photoinduced intermolecular charge is enhanced when the noncovalent interaction becomes weaker, leading to the broad spectra ranging from UVA (<380 nm) to visible light (>500 nm).

Vapor Deposition-Prepared MIL-100(Cr)- and MIL-101(Cr)-Supported Iron Catalysts for Effectively Removing Organic Pollutants from Water.

Metal organic framework (MOF)-supported Fe catalysts belong to an important class of catalysts used for the advanced oxidation of organic pollutants in water. The successful preparation of the Fe/MIL-100(Cr) and Fe/MIL-101(Cr) catalysts in this work reinforced that a recently established carrier-gas free vapor deposition method can be a general one for preparing Fe/MOF catalysts. The Fe loading was in the range of 7.

Unraveling How the H Treatment Helps Improve the Performances of Cu and Ag Loaded Y Zeolites for Adsorptive Desulfurization.

This work seeks for a better understanding on how the gas treatment process affected the structure of metal loaded zeolite Y (MY, M = Ag, Cu) adsorbants and how the structural changes affected the performances of the adsorbents for adsorptive desulfurization. A series of characterization tools including solid-state nuclear magnetic resonance were employed. Compared to the N treatment, the H treatment on the MY adsorbents led to the reduction of the loaded M components to their metallic state and, consequently, brought several structural changes to the zeolitic framework.

UiO-66-supported Fe catalyst: a vapour deposition preparation method and its superior catalytic performance for removal of organic pollutants in water.

A vapour deposition (VD) method was established for preparation of the UiO-66-supported Fe (Fe/UiO-66) catalyst, which provided the first case of the metal-organic framework (MOF)-supported Fe catalyst prepared by using the vapour-based method. The Fe loading was around 7.0-8.

Methane activation on nickel oxide clusters with a concerted mechanism: a density functional theory study of the effect of silica support.

The support effect is an important issue in heterogeneous catalysis. A systematic density functional theory (DFT) study was performed to investigate the support effect of a silica model on the initial step of methane activation on NixOx (x =2,3) clusters with a concerted mechanism. Four reactions were examined by exploring their potential energy surfaces (PES): CH4 reacting with unsupported Ni2O2, with silica-supported Ni2O2, with unsupported Ni3O3, and with silica-supported Ni3O3.

A combined experimental and computational study of the catalytic dehydration of glycerol on microporous zeolites: an investigation of the reaction mechanism and acrolein selectivity.

The catalytic activity and the acrolein selectivity for liquid phase glycerol dehydration on β zeolites (HNa-β-k) were found to be dependent on the reaction temperature as well as on the amount of acid sites on the zeolites. An increase in the reaction temperature favors the acrolein selectivity. The acrolein selectivity increases with the Na(+)/H(+) ratio and the glycerol conversion decreases with it so that a maximum acrolein yield is obtained when a certain amount of acidic sites are replaced by non-active Na(+) sites.

The first dehydration and the competing reaction pathways of glucose homogeneously and heterogeneously catalyzed by acids.

The dehydration mechanisms for glucose in β-pyranose (BP) and in open-chain (OC) forms, catalyzed by acids homogeneously and heterogeneously, were investigated using density functional and two-layer ONIOM calculations. The first dehydration reaction and competing reaction pathways are the main focus of the present study. The energetics of five dehydration and two isomerization pathways were examined for the protonated form of BP in acidic aqueous solutions and the most favorable pathway of these was found to be the dehydration at the anomeric site.