Catalytic activity tuning of a biomimetic HO-[Fe.sup.v]=O oxidant for methane hydroxylation by substituents on aromatic rings: Theoretical study

Article Abstract:

Based on density functional theory (DFT) calculations, a theoretical analysis is carried out to analyze the structure of the main high-valent iron-oxo intermediate involved in alkane hydroxylation, HO-(TPA)[Fe.sup.v]=O (TPA=tris(2-pyridylmethyl)amine). The empirical outcomes are consistent with qualitative framework and demonstrate that electron-withdrawing groups are able to lower the barrier and aid the reaction while the electron-donating groups raise the barrier and lessen the reactivity.

Oxygen, Electric properties, Hydroxylation, Iron proteins

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Adsorption and dissociation of H2O2 on Pt and Pt-alloy clusters and surfaces

Article Abstract:

The adsorption of H2O2 on Pt and Pt-M (M= Cr, Co, Ni) alloys is investigated using density functional theory. The results indicate that H2O2 binds weakly on top Pt positions of Pt3 and Pt2M and up to 20% stronger adsorption is found on top sites of Ni and Co of the Pt2M clusters whereas when initially placed on bridge locations an also on hollow sites of Pt2M and PtM2, H2O2 tends to spontaneously dissociate into two adsorbed OH radicals.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Hydrogen Peroxide, Adsorption, Platinum compounds, Dissociation, Dissociation reactions, Structure

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Adsorbate effects on structure and shape of supported nanoclusters: a molecular dynamics study

Article Abstract:

Classical molecular dynamics simulations are used to examine the effects of adsorption of inert-gas atoms (Ar, Xe, and He) at various pressures and temperatures on the shape, structure, and diffusion of a 256-atom platinum nanocluster supported on a graphite substrate. The presence of adsorbed molecules stabilizes the surface cluster atoms.

Noble Gases, Usage, Molecular dynamics, Gases, Rare, Atomic properties

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