Browse
Submit Data
Databases
API
Help

Dataset Information

12 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Structural, energetic and kinetic database of catalytic reactions: Benzyl alcohol to benzaldehyde oxidation on MnO x clusters.

ABSTRACT: Data here reported are connected with the research article "Benzyl Alcohol to Benzaldehyde Oxidation on MnO x Clusters: Unraveling Atomistic Features" Gueci et al. [1]. This work described and discussed structural and energetic results, calculated by Density Functional Theory (DFT). In order to get kinetic information, DFT results were refined by an original approach, which will be shortly described in the following article. The crossed analysis of experimental and computational energetic and kinetic data allowed to (i) reconstruct the complicated lattice that connects the primary and secondary mechanisms of the reaction and (ii) identify alternative process pathways capable of by-passing parasitic mechanisms, decreasing selectivity. On the other hand, the data here presented show what is the basic information necessary to obtain the modeling of a complex process of heterogeneous catalysis. Moreover, they can be used either to verify the validity of the discussion outlined in the original article Gueci et al. [1] or as a starting point to computationally explore alternative routes and the related kinetics of the same oxidation processes, in the aim to further optimize the corresponding experimental approach.

SUBMITTER: Gueci L

PROVIDER: S-EPMC8449180 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Selective Catalytic Oxidation of Benzyl Alcohol to Benzaldehyde by Nitrates.

Project description:In this paper, ferric nitrate was used to oxidize benzyl alcohol in a mild condition and demonstrated its better performance compared to HNO3. In the reaction, the conversion rate and product selectivity could be both as high as 95% in N2 atmosphere, while the benzaldehyde yield also reached 85% in air. Similar to Fe(NO3)3·9H2O, the other metallic nitrates such as Al(NO3)3·9H2O and Cu(NO3)2·3H2O could also oxidize the benzyl alcohol with high activity. The applicability of Fe(NO3)3·9H2O for other benzylic alcohol was also investigated, and the reaction condition was optimized at the same time. The results showed the Fe(NO3)3·9H2O would be more conducive in oxidizing benzyl alcohol under the anaerobic condition. The experiments in N2 or O2 atmospheres were conducted separately to study the catalytic mechanism of Fe(NO3)3. The results showed the co-existence of Fe3+ and NO3- will generate high activity, while either was with negligible oxidation property. The cyclic transformation of Fe3+ and Fe2+ provided the catalytic action to the benzyl alcohol oxidation. The role of NO3- was also an oxidant, by providing HNO2 in anaerobic condition, while NO3- would be regenerated from NO in aerobic condition. O2 did not oxidize the benzyl alcohol conversion directly, while it could still be beneficial to the procedure by eliminating the unwelcome NO and simultaneously reinforcing the circulation of Fe2+ and Fe3+, which therefore forms a green cyclic oxidation. Hence, the benzyl alcohol oxidation was suggested in an air atmosphere for efficiency and the need of green synthesis.

| S-EPMC7099050 | biostudies-literature

Effect of Ultrasound on the Green Selective Oxidation of Benzyl Alcohol to Benzaldehyde.

Project description:Oxidation of alcohols plays an important role in industrial chemistry. Novel green techniques, such as sonochemistry, could be economically interesting by improving industrial synthesis yield. In this paper, we studied the selective oxidation of benzyl alcohol as a model of aromatic alcohol compound under various experimental parameters such as substrate concentration, oxidant nature and concentration, catalyst nature and concentration, temperature, pH, reaction duration, and ultrasound frequency. The influence of each parameter was studied with and without ultrasound to identify the individual sonochemical effect on the transformation. Our main finding was an increase in the yield and selectivity for benzaldehyde under ultrasonic conditions. Hydrogen peroxide and iron sulfate were used as green oxidant and catalyst. Coupled with ultrasound, these conditions increased the benzaldehyde yield by +45% compared to silent conditions. Investigation concerning the transformation mechanism revealed the involvement of radical species.

| S-EPMC6891642 | biostudies-literature

Environmentally friendly synthesis of CeO<sub>2</sub> nanoparticles for the catalytic oxidation of benzyl alcohol to benzaldehyde and selective detection of nitrite.

Project description:Cerium oxide nanoparticles (CeO2 NPs) are favorable in nanotechnology based on some remarkable properties. In this study, the crystalline CeO2 NPs are successfully prepared by an efficient microwave combustion (MCM) and conventional route sol-gel (CRSGM) methods. The structural morphology of the as-prepared CeO2 NPs was investigated by various spectroscopic and analytical techniques. Moreover, the XRD pattern confirmed the formation of CeO2 NPs as a face centered cubic structure. The magnetometer studies indicated the low saturation magnetization (23.96 emu/g) of CeO2 NPs for weak paramagnetic and high saturation magnetization (32.13 emu/g) of CeO2 NPs for super paramagnetic. After that, the oxidation effect of benzyl alcohol was investigated which reveals good conversion and selectivity. Besides, the CeO2 NPs modified glassy carbon electrode (GCE) used for the detection of nitrite with linear concentration range (0.02-1200 μM), low limit of detection (0.21 μM) and higher sensitivity (1.7238 μAμM-1 cm-2). However, the CeO2 NPs modified electrode has the fast response, high sensitivity and good selectivity. In addition, the fabricated electrode is applied for the determination of nitrite in various water samples. Eventually, the CeO2 NPs can be regarded as an effective way to enhance the catalytic activity towards the benzyl alcohol and nitrite.

| S-EPMC5390321 | biostudies-literature

2-Methyl-benzaldehyde 2-methyl-benzyl-idenehydrazone.

Project description:The mol-ecule of the title compound, C(16)H(16)N(2), is centrosymmetric and the dihedral angle between the benzene ring and the dimethyl-hydrazine mean plane is 16.11 (15)°.

| S-EPMC2962019 | biostudies-literature

Anchoring PdOx clusters on defective alumina for improved catalytic methane oxidation.

Project description:Evolution of the Pd active centers in size and spatial distribution leads to an irreversible deactivation in many high-temperature catalytic processes. This research demonstrates the use of a defective alumina (Al2O3-x) as catalyst support to anchor Pd atoms and suppress the growth of Pd clusters in catalytic methane oxidation. A combination of operando spectroscopy and density functional theory (DFT) calculations provide insights into the evolution of Pd species and reveals distinct catalytic methane oxidation mechanisms on Pd single atoms, clusters, and nanoparticles (NPs). Among these Pd species, the cluster active centers are found to be the most favorable participants in methane oxidation due to their high dispersion, high content of Pd2+ oxidation state, and resistance to deactivation by carbonates, bicarbonates, and water. The Pd/Al2O3-x catalyst shows increased stability with respect to a Pd/Al2O3 counterpart during simulated aging in alternating reducing and oxidizing conditions due to stronger interactions with the support. This study demonstrates that defect engineering of non-reducible supports can constrain the evolution of active centers, which holds promising potential for widespread utilization across diverse industrial catalytic processes, including various hydrogenation and oxidation reactions.

| S-EPMC11294617 | biostudies-literature

Hot Hole Enhanced Synergistic Catalytic Oxidation on Pt-Cu Alloy Clusters.

Project description:Hot holes in Pt-Cu alloy clusters can act as catalyst to accelerate the intrinsic aerobic oxidation reactions. It is described that under visible light irradiation the synergistic alcohol catalytic oxidation on Pt-Cu alloy clusters (≈1.1 nm)/TiO2 nanobelts could be significant promoted by interband-excitation-generated long-lifetime hot holes in the clusters.

| S-EPMC5473327 | biostudies-literature

Energetic basis of catalytic activity of layered nanophase calcium manganese oxides for water oxidation.

Project description:Previous measurements show that calcium manganese oxide nanoparticles are better water oxidation catalysts than binary manganese oxides (Mn3O4, Mn2O3, and MnO2). The probable reasons for such enhancement involve a combination of factors: The calcium manganese oxide materials have a layered structure with considerable thermodynamic stability and a high surface area, their low surface energy suggests relatively loose binding of H2O on the internal and external surfaces, and they possess mixed-valent manganese with internal oxidation enthalpy independent of the Mn(3+)/Mn(4+) ratio and much smaller in magnitude than the Mn2O3-MnO2 couple. These factors enhance catalytic ability by providing easy access for solutes and water to active sites and facile electron transfer between manganese in different oxidation states.

| S-EPMC3670370 | biostudies-literature

Activation of atomically precise silver clusters on carbon supports for styrene oxidation reactions.

Project description:Metal clusters have distinct features such as large surface area, low-coordination-atom enriched surfaces, and discrete energy levels that influence their behavior during catalytic reactions. Atomically-precise Ag clusters, which are analogues of more well-studied Au clusters, are yet to be fully explored as catalysts for various chemical reactions. 2,4-Dimethylbenzenethiol-protected Ag25 clusters were prepared and deposited onto carbon supports followed by calcination. Results from X-ray absorption fine structure (EXAFS) spectroscopy measurements and other characterization techniques indicated that thermal activation of carbon-supported Ag25 clusters resulted in dethiolation of Ag clusters at 250 °C and beyond, and consequently mild growth in particle sizes of Ag clusters on carbon supports was seen with increasing activation temperatures. Both as-prepared and activated Ag25 clusters were active for styrene oxidation reactions, with high selectivity towards styrene oxide, without using any promoter. Results show that mild activation at 250 °C yields the most active catalysts, and higher activation temperatures lead to decreased activities and slightly poorer selectivity to styrene oxidation as a result of cluster sintering. EXAFS data shows the resulting activated clusters are composed of Ag metal and that all thiols are removed from the Ag cluster surfaces, though XPS data shows that thiol oxidation products are still present in the sample.

| S-EPMC9070844 | biostudies-literature

Single-Walled Carbon Nanotube Supported PtNi Nanoparticles (PtNi@SWCNT) Catalyzed Oxidation of Benzyl Alcohols to the Benzaldehyde Derivatives in Oxygen Atmosphere.

Project description:This study reports a developed process which is a general and facile method for the oxidation of benzyl alcohol (BnOH) compounds to the benzaldehyde (BA) derivatives, under mild conditions. The oxidation of BnOH species catalyzed by PtNi@SWCNT in toluene (3 ml) at 80 °C under a continuous stream of O2. Single wall carbon nanotube supported PtNi (PtNi@SWCNT) nanoparticles were synthesized using a single-step modified reduction process. The characterization of PtNi@SWCNT nanocatalyst was performed by transmission electron microscope (TEM), X-ray diffraction (XRD), X-ray Photoelectron Spectroscopy (XPS), and elemental analysis by ICP-OES. A variety of BnOH compounds were oxidized by the PtNi@SWCNT catalyst and all the expected oxidation products were obtained in high efficiency in 2 hours of reaction time. TLC was used to monitoring the reaction progress, and the products were identified by 1H/13C-NMR analysis.

| S-EPMC7295747 | biostudies-literature

Nanosize Control on Porous β-MnO₂ and Their Catalytic Activity in CO Oxidation and N₂O Decomposition.

Project description:A major challenge in the synthesis of porous metal oxides is the control of pore size and/or wall thickness that may affect the performance of these materials. Herein, nanoporous β-MnO₂ samples were prepared using different hard templates, e.g., ordered mesoporous silica SBA-15 and KIT-6, disordered mesoporous silica, and colloidal silica. These samples were characterized by Powder X-Ray Diffraction (PXRD), Transmission Electron Microscopy (TEM), and N₂ adsorption-desorption. The pore size distribution of β-MnO₂ was tuned by the different hard templates and their preparation details. Catalytic activities in CO oxidation and N₂O decomposition were tested and the mesoporous β-MnO₂ samples demonstrated superior catalytic activities compared with their bulk counterpart.

| S-EPMC5453201 | biostudies-other

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data