Theoretical study of ethene hydrogenation reaction on Ir4 tetrahedral cluster

2010 ◽  
Vol 111 (11) ◽  
pp. 2663-2670
Author(s):  
Roman V. Tsyshevsky ◽  
Guzel G. Garifzianova ◽  
Ilia V. Aristov ◽  
Alexander G. Shamov ◽  
Grigorii M. Khrapkovskii
Keyword(s):  
Theoretical Study ◽  
Hydrogenation Reaction ◽  
Tetrahedral Cluster ◽  
Ethene Hydrogenation

scholarly journals Role of water in metal catalyst performance for ketone hydrogenation: a joint experimental and theoretical study on levulinic acid conversion into gamma-valerolactone

2014 ◽  
Vol 50 (83) ◽  
pp. 12450-12453 ◽  
Author(s):  
Carine Michel ◽  
Jérémie Zaffran ◽  
Agnieszka M. Ruppert ◽  
Joanna Matras-Michalska ◽  
Marcin Jędrzejczyk ◽  
...  
Keyword(s):  
Levulinic Acid ◽  
Theoretical Study ◽  
Hydrogenation Reaction ◽  
Ruthenium Catalyst ◽  
Metal Catalyst ◽  
Ketone Hydrogenation

Water is essential to attain good performance in a hydrogenation reaction with a ruthenium catalyst.

The reduction of carbon dioxide in iron biocatalyst catalytic hydrogenation reaction: a theoretical study

2013 ◽  
Vol 42 (31) ◽  
pp. 11186 ◽  
Author(s):  
Longhua Yang ◽  
Hongming Wang ◽  
Ning Zhang ◽  
Sanguo Hong
Keyword(s):  
Carbon Dioxide ◽  
Catalytic Hydrogenation ◽  
Theoretical Study ◽  
Hydrogenation Reaction

scholarly journals Dynamic restructuring of supported metal nanoparticles and its implications for structure insensitive catalysis

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Charlotte Vogt ◽  
Florian Meirer ◽  
Matteo Monai ◽  
Esther Groeneveld ◽  
Davide Ferri ◽  
...  
Keyword(s):  
Particle Size ◽  
Metal Nanoparticles ◽  
Carbon Diffusion ◽  
Hydrogenation Reaction ◽  
Particle Sizes ◽  
Empirical Observation ◽  
Size Dependent ◽  
Ethene Hydrogenation ◽  
Structure Sensitive ◽  
Supported Metal Nanoparticles

AbstractSome fundamental concepts of catalysis are not fully explained but are of paramount importance for the development of improved catalysts. An example is the concept of structure insensitive reactions, where surface-normalized activity does not change with catalyst metal particle size. Here we explore this concept and its relation to surface reconstruction on a set of silica-supported Ni metal nanoparticles (mean particle sizes 1–6 nm) by spectroscopically discerning a structure sensitive (CO2 hydrogenation) from a structure insensitive (ethene hydrogenation) reaction. Using state-of-the-art techniques, inter alia in-situ STEM, and quick-X-ray absorption spectroscopy with sub-second time resolution, we have observed particle-size-dependent effects like restructuring which increases with increasing particle size, and faster restructuring for larger particle sizes during ethene hydrogenation while for CO2 no such restructuring effects were observed. Furthermore, a degree of restructuring is irreversible, and we also show that the rate of carbon diffusion on, and into nanoparticles increases with particle size. We finally show that these particle size-dependent effects induced by ethene hydrogenation, can make a structure sensitive reaction (CO2 hydrogenation), structure insensitive. We thus postulate that structure insensitive reactions are actually apparently structure insensitive, which changes our fundamental understanding of the empirical observation of structure insensitivity.

Theoretical Study of Two-Dimensional COSY Experiments for S = 7/2 Spins: Application to 59Co in the Tetrahedral Cluster HFeCo3(CO)11PPh2H

2000 ◽  
Vol 142 (1) ◽  
pp. 64-73 ◽  
Author(s):  
Pierre Kempgens ◽  
Jésus Raya ◽  
Karim Elbayed ◽  
Pierre Granger ◽  
Jacky Rosé ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Two Dimensional ◽  
Tetrahedral Cluster

Theoretical study on the reaction mechanism of hydrogenation of furfural to furfuryl alcohol on Lewis acidic BEA zeolites: effects of defect structure and tetravalent metals substitution

2017 ◽  
Vol 19 (35) ◽  
pp. 24042-24048 ◽  
Author(s):  
Yuwanda Injongkol ◽  
Thana Maihom ◽  
Piti Treesukul ◽  
Jakkapan Sirijaraensre ◽  
Bundet Boekfa ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Defect Structure ◽  
Furfuryl Alcohol ◽  
Theoretical Study ◽  
Hydrogenation Reaction ◽  
Metal Substitution ◽  
Furfural Hydrogenation

We examined the catalytic roles of the defect structure and tetravalent-metal substitution on Lewis acidic BEA Zeolites for the furfural hydrogenation reaction using the DFT approach.

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