DFT and kinetic evidences of the preferential CO oxidation pattern of manganese dioxide catalysts in hydrogen stream (PROX)

DFT insights into competing mechanisms of guaiacol hydrodeoxygenation on a platinum cluster

“…13,31 Cluster catalysis, performed through metal or metalcontaining systems with a definite number of atoms, is a research area that requires high synergy between experimental and computational approaches. 23,32,33 The great variety of possible cluster structures, and their fluxionality, can be exploited to design new systems with tunable catalytic properties, defined by the appropriate choice of their sizes, shapes and dispersion degrees on a support. 19,21,34,35 In this broad context, the present work aims to study both the HYD and DDO mechanisms proposed for the hydrodeoxygenation of guaiacol on a subnanometric ten-atom platinum cluster.…”

DFT Study of Pt Particle Growth inside β-Zeolite Cages

“…The advantages of an atomistic approach on tuning catalyst properties are well established. − In particular, computational chemistry, mostly based on density functional theory (DFT), had an enormous impact on the development of zeolite catalytic materials and processes. − As a matter of fact, while Hou et al have investigated, by means of periodic DFT calculations, the stabilization of platinum atoms and/or clusters inside the cavities of medium-size high-silica zeolites (i.e., LTA, SOD, CHA, FAU), to the best of our knowledge, a step-by-step computational approach on platinum clustering inside large pores of aluminosilicates is still missing. In fact, commonly either singly supported platinum atoms or Pt nanoparticles are considered, without giving any idea about their formation yet. − In this context, the present work aims at providing atomistic-level insights on (i) the preferential location of a platinum atom embedded in β-zeolite cages, (ii) the energetics related to platinum atoms’ migration, and (iii) the cluster growth process up to a Pt 3 seed.…”

Computational investigation of isoeugenol transformations on a platinum cluster – I: Direct deoxygenation to propylcyclohexane

“…Understanding catalytic processes at the atomic level is a fundamental goal of chemistry, and catalysis on supported metal cluster (SMC) systems play a role that is becoming more and more important in the modern chemical industry [6]. Indeed, following the recent developments of the synthetic methods aimed at obtaining small metal cluster systems, the related catalysis approaches have rapidly become a subfield of heterogeneous catalysis and much effort is at present dedicated to the creation of specifically tailored SMC catalysts showing high efficiency and selectivity [7][8][9][10][11]. Stabilized on solid supports, such as metal oxides, silica, various forms of carbon, zeolites, and others [12][13][14][15] SMC are promising catalytic systems both for academic and industrial applications, being either able to catalyze reactions otherwise difficult to occur or to be separated quite easily at the end of the process [16].…”