Mechanistic insights into the catalytic elimination of tar and the promotional effect of boron on it: first-principles study using toluene as a model compound

Abstract

The incorporation of a monolayer subsurface B into the Ni catalyst results in a corrugated Ni top surface and the activation of toluene is significantly promoted on B–Ni.

Integrated Experimental and Theoretical Study of Shape-Controlled Catalytic Oxidative Coupling of Aromatic Amines over CuO Nanostructures

“…18,21 This constraint reduces the computational cost without compromising the accuracy of simulations critically. 3,70−74 The structures of these surfaces are presented in Figure S6 in the SI. In addition, to assess the catalytic activity of a reduced catalyst that is formed in an inert atmosphere, a four-layer p(4 × 4) Cu(111) slab, with an optimized lattice constant of 3.635 Å and a vacuum region of 20 Å above the top layer, was used.…”

An efficient hydrogenation catalytic model hosted in a stable hyper-crosslinked porous-organic-polymer: from fatty acid to bio-based alkane diesel synthesis

“…46,47 Projector augmented wave (PAW) method 48 employed with the Generalized Gradient Approximation (GGA) and a cut-off energy of 450 eV were used to describe the interaction between valence electrons and the ions. The optimized Becke88 functional (optB88) coupled with the non-local vdW-DF correlation (optB88-vdW) developed by Klimeš et al [49][50][51][52] were used to correctly capture the van der Waals interaction between aromatic compounds and carboxylic acids with Pd surfaces for all DFT calculations. As reported in earlier studies, this level of theory was one the most appropriate to describe the interaction between aromatic compounds on transition metal surface and predict accurately the adsorption energies compare to experimental data.…”

“…As reported in earlier studies, this level of theory was one the most appropriate to describe the interaction between aromatic compounds on transition metal surface and predict accurately the adsorption energies compare to experimental data. [52][53][54] Furthermore, since the van der Waals interaction between carboxylic acids and the transition metal surface is important, 55,56 optB88-vdW functional is also a suitable choice for the investigation of carboxylic acids conversion on Pd@PPN catalyst. We have evaluated the performance of this chosen optB88-vdW functional in computing the adsorption energies for benzene and formic acid on several transition metals, and found the observed values are in very good agreement with experimental data, as are presented in Table T7 and Figure S11 of the SI.…”

Formation of environmentally persistent free radicals and reactive oxygen species during the thermal treatment of soils contaminated by polycyclic aromatic hydrocarbons

“…Note also the increasing signal intensity with temperature up to 175 °C, meaning that radicals were formed by thermal treatment formation of EPFRs has been shown to result from interactions between organic pollutants and transition metals (Kuzina et al 2004;Han and Chen 2017). The interaction between aromatic compounds with transition metals, e.g., Ni and Cu, might involve the activation of aromatic compounds R-C-H, followed by H transfer from organic compounds to electron-deficient sites, thus inducing the formation of intermediate radicals (Sarkar et al 2019;Trinh et al 2016).…”