DFT+U Investigation of Propene Oxidation over Bismuth Molybdate: Active Sites, Reaction Intermediates, and the Role of Bismuth

2013 ◽  
Vol 117 (14) ◽  
pp. 7123-7137 ◽  
Author(s):  
Andrew “Bean” Getsoian ◽  
Vladimir Shapovalov ◽  
Alexis T. Bell
Keyword(s):  
Active Sites ◽  
Reaction Intermediates ◽  
Bismuth Molybdate ◽  
Propene Oxidation

scholarly journals The effect of acid treatment on the active sites and reaction intermediates of the low-cost TS-1 in propylene epoxidation

RSC Advances ◽  
2017 ◽  
Vol 7 (39) ◽  
pp. 24046-24054 ◽  
Author(s):  
Guang Xiong ◽  
Qianying Jia ◽  
Yuanyuan Cao ◽  
Liping Liu ◽  
Zhendong Guo
Keyword(s):  
Gas Chromatography ◽  
Acid Treatment ◽  
Active Sites ◽  
Low Cost ◽  
Reaction Intermediates ◽  
Raman Spectrometry ◽  
Propylene Epoxidation

The role of titanium species and the effect of acid treatment on low-cost TS-1 zeolites have been investigated using gas chromatography-Raman spectrometry during the propylene epoxidation process.

Role of the Structure and Electronic Properties of Fe2O3-MoO3 Catalyst on the Dehydration of Isopropyl Alcohol

1993 ◽  
Vol 58 (7) ◽  
pp. 1591-1599 ◽  
Author(s):  
Abd El-Aziz A. Said
Keyword(s):  
Active Sites ◽  
Isopropyl Alcohol ◽  
Oxide Catalyst ◽  
Flow System ◽  
Charge Carriers ◽  
X Ray Diffraction ◽  
X Ray ◽  
Catalyst Composition ◽  
Surface Active

Molybdenum oxide catalyst doped or mixed with (1 - 50) mole % Fe3+ ions were prepared. The structure of the original samples and the samples calcined at 400 °C were characterized using DTA, X-ray diffraction and IR spectra. Measurements of the electrical conductivity of calcined samples with and without isopropyl alcohol revealed that the conductance increases on increasing the content of Fe3+ ions up to 50 mole %. The activation energies of charge carriers were determined in presence and absence of the alcohol. The catalytic dehydration of isopropyl alcohol was carried out at 250 °C using a flow system. The results obtained showed that the doped or mixed catalysts are active and selective towards propene formation. However, the catalyst containing 40 mole % Fe3+ ions exhibited the highest activity and selectivity. Correlations were attempted to the catalyst composition with their electronic and catalytic properties. Probable mechanism for the dehydration process is proposed in terms of surface active sites.

Geometric Factor in Skeletal Reactions of 2-Methylpentane on Stepped Surfaces of Platinum Catalyst

1992 ◽  
Vol 57 (10) ◽  
pp. 2012-2020
Author(s):  
Vladimír Hejtmánek
Keyword(s):  
Active Sites ◽  
Platinum Catalyst ◽  
Point Of View ◽  
Geometric Factor ◽  
Published Data ◽  
Stepped Surfaces ◽  
Geometric Conditions ◽  
Surface Intermediates ◽  
Isomerization Mechanism

The role of geometric factor in the course of skeletal reactions (isomerization, hydrogenolysis) of 2-methylpentane on stepped (119), (557) and reconstructed R(557) surfaces of single crystals of platinum was evaluated with computer designed models. These calculations were compared with reported experimental data. It was found by analysis of geometric conditions that there are accessible active ensembles on double step of the reconstructed R(557) surface. In addition, these active sites are unsaturated in their coordination sphere and thus catalytically effective. This finding is consistent with published data, confirming higher catalytic activity of this surface. The various pathways of Bond Shift isomerization mechanism of 2-methylpentane from the point of view of steric demands of surface intermediates on differently located ensembles are discussed, too.

scholarly journals The RelA hydrolase domain acts as a molecular switch for (p)ppGpp synthesis

2021 ◽  
Vol 4 (1) ◽  
Author(s):  
Anurag Kumar Sinha ◽  
Kristoffer Skovbo Winther
Keyword(s):  
Active Sites ◽  
Molecular Switch ◽  
Cell Physiology ◽  
Synthetase Activity ◽  
Wild Type ◽  
Functional Studies ◽  
Loop Region ◽  
A Site ◽  
Trna Binding

AbstractBacteria synthesize guanosine tetra- and penta phosphate (commonly referred to as (p)ppGpp) in response to environmental stresses. (p)ppGpp reprograms cell physiology and is essential for stress survival, virulence and antibiotic tolerance. Proteins of the RSH superfamily (RelA/SpoT Homologues) are ubiquitously distributed and hydrolyze or synthesize (p)ppGpp. Structural studies have suggested that the shift between hydrolysis and synthesis is governed by conformational antagonism between the two active sites in RSHs. RelA proteins of γ-proteobacteria exclusively synthesize (p)ppGpp and encode an inactive pseudo-hydrolase domain. Escherichia coli RelA synthesizes (p)ppGpp in response to amino acid starvation with cognate uncharged tRNA at the ribosomal A-site, however, mechanistic details to the regulation of the enzymatic activity remain elusive. Here, we show a role of the enzymatically inactive hydrolase domain in modulating the activity of the synthetase domain of RelA. Using mutagenesis screening and functional studies, we identify a loop region (residues 114–130) in the hydrolase domain, which controls the synthetase activity. We show that a synthetase-inactive loop mutant of RelA is not affected for tRNA binding, but binds the ribosome less efficiently than wild type RelA. Our data support the model that the hydrolase domain acts as a molecular switch to regulate the synthetase activity.

scholarly journals Green Nanocoatings Based on the Deposition of Zirconium Oxide: The Role of the Substrate

Materials ◽  
2021 ◽  
Vol 14 (4) ◽  
pp. 1043
Author(s):  
Vitor Bonamigo Moreira ◽  
Anna Puiggalí-Jou ◽  
Emilio Jiménez-Piqué ◽  
Carlos Alemán ◽  
Alvaro Meneguzzi ◽  
...  
Keyword(s):  
Zirconium Oxide ◽  
Active Sites ◽  
Modified Electrodes ◽  
Chemical Conversion ◽  
Ceramic Materials ◽  
Point Of View ◽  
Oxide Coatings ◽  
Alloying Element ◽  
Substrate Nature

Herein, the influence of the substrate in the formation of zirconium oxide monolayer, from an aqueous hexafluorozirconic acid solution, by chemical conversion and by electro-assisted deposition, has been approached. The nanoscale dimensions of the ZrO2 film is affected by the substrate nature and roughness. This study evidenced that the mechanism of Zr-EAD is dependent on the potential applied and on the substrate composition, whereas conversion coating is uniquely dependent on the adsorption reaction time. The zirconium oxide based nanofilms were more homogenous in AA2024 substrates if compared to pure Al grade (AA1100). It was justified by the high content of Cu alloying element present in the grain boundaries of the latter. Such intermetallic active sites favor the obtaining of ZrO2 films, as demonstrated by XPS and AFM results. From a mechanistic point of view, the electrochemical reactions take place simultaneously with the conventional chemical conversion process driven by ions diffusion. Such findings will bring new perspectives for the generation of controlled oxide coatings in modified electrodes used, as for example, in the construction of battery cells; in automotive and in aerospace industries, to replace micrometric layers of zinc phosphate by light-weight zirconium oxide nanometric ones. This study is particularly addressed for the reduction of industrial waste by applying green bath solutions without the need of auxiliary compounds and using lightweight ceramic materials.

scholarly journals On the Role of Protonic Acid Sites in Cu Loaded FAU31 Zeolite as a Catalyst for the Catalytic Transformation of Furfural to Furan

Molecules ◽  
2021 ◽  
Vol 26 (7) ◽  
pp. 2015
Author(s):  
Łukasz Kuterasiński ◽  
Małgorzata Smoliło-Utrata ◽  
Joanna Kaim ◽  
Wojciech Rojek ◽  
Jerzy Podobiński ◽  
...  
Keyword(s):  
Active Sites ◽  
Acid Sites ◽  
Bronsted Acid ◽  
Brønsted Acid ◽  
Brønsted Acid Sites ◽  
Protonic Acid ◽  
Brönsted Acid ◽  
Brönsted Acid Sites ◽  
Bronsted Acid Sites

The aim of the present paper is to study the speciation and the role of different active site types (copper species and Brønsted acid sites) in the direct synthesis of furan from furfural catalyzed by copper-exchanged FAU31 zeolite. Four series of samples were prepared by using different conditions of post-synthesis treatment, which exhibit none, one or two types of active sites. The catalysts were characterized by XRD, low-temperature sorption of nitrogen, SEM, H2-TPR, NMR and by means of IR spectroscopy with ammonia and CO sorption as probe molecules to assess the types of active sites. All catalyst underwent catalytic tests. The performed experiments allowed to propose the relation between the kind of active centers (Cu or Brønsted acid sites) and the type of detected products (2-metylfuran and furan) obtained in the studied reaction. It was found that the production of 2-methylfuran (in trace amounts) is determined by the presence of the redox-type centers, while the protonic acid sites are mainly responsible for the furan production and catalytic activity in the whole temperature range. All studied catalysts revealed very high susceptibility to coking due to polymerization of furfural.

scholarly journals Adsorption and Photocatalytic Reduction of Carbon Dioxide on TiO2

Catalysts ◽  
2020 ◽  
Vol 11 (1) ◽  
pp. 47
Author(s):  
Oleksandr Shtyka ◽  
Viktar Shatsila ◽  
Radoslaw Ciesielski ◽  
Adam Kedziora ◽  
Waldemar Maniukiewicz ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
Active Sites ◽  
High Efficiency ◽  
Chemical Potential ◽  
Band Gap Energy ◽  
Electromagnetic Spectrum ◽  
Reaction Intermediates ◽  
Factors Affecting ◽  
Phase Reduction ◽  
Reduction Of Co2

The photocatalytic activity of TiO2 depends on numerous factors, such as the chemical potential of electrons, charge transport properties, band-gap energy, and concentration of surface-active sites. A lot of research has been dedicated to determining the properties that have the most significant influence on the photocatalytic activity of semiconductors. Here, we demonstrated that the activity of TiO2 in the gas-phase reduction of CO2 is governed mainly by the desorption rate of the reaction intermediates and final products. This indicates that the specific surface area of TiO2 and binding strength of reaction intermediates and products are the main factors affecting the photocatalytic activity of TiO2 in the investigated process. Additionally, it was shown that rutile exhibits higher photocatalytic activity than anatase/rutile mixtures mainly due to its high efficiency in the visible portion of the electromagnetic spectrum.

The role of neurohumours in early embryogenesis

Development ◽  
1970 ◽  
Vol 23 (3) ◽  
pp. 549-569
Author(s):  
G. A. Buznikov ◽  
A. N. Kost ◽  
N. F. Kucherova ◽  
A. L. Mndzhoyan ◽  
N. N. Suvorov ◽  
...  
Keyword(s):  
Sea Urchin ◽  
Functional Activity ◽  
Early Onset ◽  
Active Sites ◽  
Physiological Effect ◽  
Early Embryogenesis ◽  
Dopamine Synthesis ◽  
Direct Involvement ◽  
Misgurnus Fossilis

In previous papers (Buznikov, Chudakova & Zvezdina, 1964; Buznikov, Chudakova, Berdysheva & Vyazmina, 1968) we reported that fertilized eggs of the sea-urchin Strongylocentrotus dröbachiensis synthesized a number of neurohumours, such as serotonin (5-hydroxytryptamine, 5-HT), acetylcholine (ACh), adrenalin (A), noradrenalin (NA) and dopamine. Synthesis of 5-HT was also demonstrated in the fertilized eggs of the loach Misgurnus fossilis and some marine Invertebrata. In experiments with sea-urchin embryos we were able to trace regular changes in the level of 5-HT, ACh, A and NA, related to the first cleavage divisions. This early onset of neurohumour synthesis, as well as regular changes in their level, suggests their direct involvement in the regulation of the first cleavage divisions. The functional activity of neurohumours (M) in adult organisms is realized through their reaction with the active sites of corresponding receptors (R) according to the following equation:The magnitude of the physiological effect under certain conditions is linearly proportional to the number of complexes MR formed (Turpayev, 1962; Ariëns, 1964).

scholarly journals CO2 -to-Methanol Hydrogenation on Zirconia-Supported Copper Nanoparticles: Reaction Intermediates and the Role of the Metal-Support Interface

2017 ◽  
Vol 56 (9) ◽  
pp. 2318-2323 ◽  
Author(s):  
Kim Larmier ◽  
Wei-Chih Liao ◽  
Shohei Tada ◽  
Erwin Lam ◽  
René Verel ◽  
...  
Keyword(s):  
Copper Nanoparticles ◽  
Reaction Intermediates ◽  
Metal Support
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