Search results for "catalytic reactions"
showing 4 items of 4 documents
Adsorption and Activation of Water on Cuboctahedral Rhodium and Platinum Nanoparticles
2017
Rh and Pt are widely used as the components in heterogeneous catalysts for multiple industrial applications. Because the metals are typically in the form of nanoparticles in real catalysts, it is important to carefully select models for the computational prediction of the catalytic properties. Here we report a first-principles study on the water activation, an important step in numerous catalytic reactions, using the finite-size Rh and Pt nanoparticle models and compare them to the extended surface models. We show that regardless of the model, adsorption and activation of water is practically identical for both metals, whereas the dissociation is energetically more favorable on Rh. The expe…
Photocatalytic and Catalytic Reactions in Gas–Solid and in Liquid–Solid Systems
2019
Abstract Heterogeneous photocatalytic and thermal-catalytic reactions are here presented focusing the differences and similarities between the two processes. When possible, the comparison was made for the same chemical reaction in the presence of an inorganic material playing the role of both catalyst or/and photocatalyst. Several examples are presented where a catalytic reaction can occur at milder experimental conditions and, particularly, at lower temperature when the system is also irradiated by UV and/or visible light. The differences in mechanistic aspects, conversions, and selectivities between catalytic and photocatalytic reactions will be also considered because these occurrences a…
Preparation and photoactivity of nanostructured anatase, rutile and brookite TiO2 thin films
2006
Photoactive films consisting of pure anatase, brookite or rutile TiO2 were prepared by dip coating from water dispersions obtained by using TiCl4 as the precursor under similar mild experimental conditions
Computational investigation of isoeugenol transformations on a platinum cluster – I: Direct deoxygenation to propylcyclohexane
2022
The growing demand for renewable and sustainable fuels, protagonists of an increasingly important research area due to the exhaustion of fossil resources, has oriented our investigation towards the computational mechanistic analysis of the catalytic hydrodeoxygenation (HDO) reaction of isoeugenol. Having the most com mon functional groups, the isoeugenol molecule is actually considered as an experimental and computational model for typical species of biomass origin. The reported computational investigation outlines the energy bar riers and the intermediates along the path for the conversion of isoeugenol to propylcyclohexane through a direct deoxygenation mechanims, catalyzed by a subnano…