Models of polymeric ligands for heterogenized-cata- lysts and their influence on reaction velocity and specificity. Catalytic hydrogenation by Rh(I) complexes

1978 ◽  
Vol 3 (4) ◽  
pp. 227-238 ◽  
Author(s):  
J. Manassen ◽  
Y. Dror
Keyword(s):  
Catalytic Hydrogenation ◽  
Cata Lysts ◽  
Reaction Velocity ◽  
Polymeric Ligands

scholarly journals Predicting Ruthenium Catalysed Hydrogenation of Esters using Machine Learning

2022 ◽  
Author(s):  
Challenger Mishra ◽  
Niklas von Wolff ◽  
Abhinav Tripathi ◽  
Eric Brémond ◽  
Annika Preiss ◽  
...  
Keyword(s):  
Machine Learning ◽  
Catalytic Hydrogenation ◽  
Process Time ◽  
Fine Chemicals ◽  
Pharmaceutical Drugs ◽  
Discovery Process ◽  
Cata Lysts ◽  
Test Set ◽  
Hydrogenation Reactions ◽  
Chemical Descriptors

Catalytic hydrogenation of esters is a sustainable approach for the production of fine chemicals, and pharmaceutical drugs. However, the efficiency and cost of catalysts are often the bottlenecks in the commercialization of such technologies. The conventional approach of catalyst discovery is based on empiricism that makes the discovery process time-consuming and expensive. There is an urgent need to develop effective approaches to discover efficient catalysts for hydrogenation reactions. We demonstrate here the approach of machine learning for the prediction of out-comes for the catalytic hydrogenation of esters. Our models can predict the reaction yields with high mean accuracies of up to 91% (test set) and suggest that the use of certain chemical descriptors selectively can result in a more accurate model. Furthermore, cata-lysts and some of their corresponding descriptors can also be pre-dicted with mean accuracies of 85%, and >90%, respectively.

Nanometer Scale Spectroscopic Visualization of Catalytic Sites During a Hydrogenation Reaction on a Pd/Au Bimetallic Catalyst

2020 ◽  
Author(s):  
hao yin ◽  
Liqing Zheng ◽  
Wei Fang ◽  
Yin-Hung Lai ◽  
Nikolaus Porenta ◽  
...  
Keyword(s):  
Catalytic Hydrogenation ◽  
Density Functional ◽  
Hydrogen Transfer ◽  
Bimetallic Catalyst ◽  
Local Environment ◽  
Hydrogenation Reaction ◽  
Boundary Density ◽  
Catalytic Sites ◽  
Powerful Analytical Tool ◽  
Tip Enhanced Raman Spectroscopy

<p>Understanding the mechanism of catalytic hydrogenation at the local environment requires chemical and topographic information involving catalytic sites, active hydrogen species and their spatial distribution. Here, tip-enhanced Raman spectroscopy (TERS) was employed to study the catalytic hydrogenation of chloro-nitrobenzenethiol on a well-defined Pd(sub-monolayer)/Au(111) bimetallic catalyst (<i>p</i><sub>H2</sub>=1.5 bar, 298 K), where the surface topography and chemical fingerprint information were simultaneously mapped with nanoscale resolution (≈10 nm). TERS imaging of the surface after catalytic hydrogenation confirms that the reaction occurs beyond the location of Pd sites. The results demonstrate that hydrogen spillover accelerates hydrogenation at the Au sites within 20 nm from the bimetallic Pd/Au boundary. Density functional theory was used to elucidate the thermodynamics of interfacial hydrogen transfer. We demonstrate that TERS as a powerful analytical tool provides a unique approach to spatially investigate the local structure-reactivity relationship in catalysis.</p>

Nanometer Scale Spectroscopic Visualization of Catalytic Sites During a Hydrogenation Reaction on a Pd/Au Bimetallic Catalyst

2020 ◽  
Author(s):  
Hao Yin ◽  
Liqing Zheng ◽  
Wei Fang ◽  
Yin-Hung Lai ◽  
Nikolaus Porenta ◽  
...  
Keyword(s):  
Catalytic Hydrogenation ◽  
Density Functional ◽  
Hydrogen Transfer ◽  
Bimetallic Catalyst ◽  
Local Environment ◽  
Hydrogenation Reaction ◽  
Boundary Density ◽  
Catalytic Sites ◽  
Powerful Analytical Tool ◽  
Tip Enhanced Raman Spectroscopy

<p>Understanding the mechanism of catalytic hydrogenation at the local environment requires chemical and topographic information involving catalytic sites, active hydrogen species and their spatial distribution. Here, tip-enhanced Raman spectroscopy (TERS) was employed to study the catalytic hydrogenation of chloro-nitrobenzenethiol on a well-defined Pd(sub-monolayer)/Au(111) bimetallic catalyst (<i>p</i><sub>H2</sub>=1.5 bar, 298 K), where the surface topography and chemical fingerprint information were simultaneously mapped with nanoscale resolution (≈10 nm). TERS imaging of the surface after catalytic hydrogenation confirms that the reaction occurs beyond the location of Pd sites. The results demonstrate that hydrogen spillover accelerates hydrogenation at the Au sites within 20 nm from the bimetallic Pd/Au boundary. Density functional theory was used to elucidate the thermodynamics of interfacial hydrogen transfer. We demonstrate that TERS as a powerful analytical tool provides a unique approach to spatially investigate the local structure-reactivity relationship in catalysis.</p>

Catalytic Hydrogenation of Carbon Dioxide to Fuels

2014 ◽  
Vol 18 (10) ◽  
pp. 1335-1345 ◽  
Author(s):  
Xuecheng Yan ◽  
Han Guo ◽  
Dongjiang Yang ◽  
Shilun Qiu ◽  
Xiangdong Yao
Keyword(s):  
Carbon Dioxide ◽  
Catalytic Hydrogenation ◽  
Hydrogenation Of Carbon Dioxide

Catalytic hydrogenation of binary and ternary mixtures of unsaturated substances in the liquid phase on platinum

1979 ◽  
Vol 44 (8) ◽  
pp. 2378-2383 ◽  
Author(s):  
Libor Červený ◽  
Radka Junová ◽  
Vlastimil Růžička
Keyword(s):  
Liquid Phase ◽  
Binary Mixtures ◽  
Silica Gel ◽  
Catalytic Hydrogenation ◽  
Ternary Systems ◽  
Ternary Mixtures ◽  
Unsaturated Alcohol ◽  
Solvent Concentration ◽  
Binary And Ternary Mixtures ◽  
Hydrogenation Selectivity

Hydrogenation of olefinic substrates in binary and ternary mixtures using 5% Pt on silica gel as the catalyst was studied in normal conditions in the liquid phase with methanol or cyclohexane or in solvent-free systems. The effect of the solvent concentration on the selectivity of hydrogenation of the unsaturated alcohol-olefin binary mixtures was investigated. In ternary systems of unsaturated substrates, the effect of each of the substrates on the selectivity of hydrogenation of the remaining two substances was examined. Another system was found in which a jump change of the hydrogenation selectivity occurred on the vanishing of the fastest reacting substance.

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