Predicting Ruthenium Catalysed Hydrogenation of Esters using Machine Learning

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.

State of the Active Component and Catalytic Properties of Pd/C Cata- lysts on the Selective Hydrogenation of Butadiene-1,3 into Butylenes

<p>Palladium (0.25-5.8 wt.%) was supported on three different types of filamentous carbon in which the basal graphite planes are arranged along, crosswise and at a 45° angle to the axis of a nanofiber. HREM, XPS and X-ray techniques were used to study the state of high dispersed Pd particles supported on the<br /> filamentous carbon. It was established that the type of the carbon support affects the properties of the active component. The high disperse Pd particles most strongly interact with the prismatic planes of graphite to provide electron transfer from palladium to the support, which stabilizes palladium in a more dispersed state. Because of this strong interaction, Pd²⁺ is stabilized in the ionic state. A change in the properties of the palladium particles initiates changes in the catalytic properties of Pd/C catalysts in the reaction of selective hydrogenation of 1,3-butadiene into butylenes. An increase in the fraction of Pd²⁺ in the catalyst composition results in the decrease of both total activity and selectivity of Pd/C catalysts in the considered reaction.</p>