0021-9517/$ see front matter 2010 Elsevier Inc. A doi:10.1016/j.jcat.2010.03.010 * Corresponding author. Fax: +1 510 642 4778. E-mail addresses: [email protected], iglesia@cch Kinetic and isotopic methods were used to establish the identity and kinetic relevance of elementary steps and the effects of cluster size for NO oxidation on supported Pd catalysts. O2 activation on vacancies within n...

We perform mixed quantum-classical molecular dynamics simulations based on first-principles potential-energy surfaces to demonstrate that the scattering of a beam of singlet O2 molecules at Al(111) will enable an unambiguous assessment of the role of spin-selection rules for the adsorption dynamics. At thermal energies we predict a sticking probability that is substantially less than unity, wit...

Two hydroxy-functionalized hyper-cross-linked ultra-microporous compounds have been synthesized by Friedel-Crafts alkylation reaction and characterised with different spectroscopic techniques. Both compounds exhibit an efficient carbon dioxide uptake over other gases like N2, H2 and O2 at room temperature. A high isosteric heat of adsorption (Qst) has been obtained for both materials because of...

We have conducted a density functional theory investigation into the gas-phase reactivity of small gold cluster ions in the interest of understanding gold cluster reactivity in several catalytic systems. Previously unreported geometries for Au9 2 and Au10 2 anions are obtained and reported from geometry optimizations. Predicted values of the vertical detachment energy match well with experiment...

The evaluation of the flexibility in zeolitic imidazolate frameworks (ZIFs) has been very useful to understand their performance gas adsorption and separation applications. Here, we have evaluated properties a nanoporous mixed-linker ZIF-62 using combination measurements, grand canonical Monte Carlo simulations, synchrotron X-ray powder diffraction under operando conditions. While studies at 77...

The lack of an artificial system that mimics elemental sulfur (S8) oxidation by microorganisms inhibits a deep mechanistic understanding the cycle in biosphere and metabolism sulfur-oxidising microorganisms. In this article, we present biphasic biochemical under ambient conditions using liquid|liquid (L|L) electrochemical cell gold nanoparticles (AuNPs) as interfacial catalyst. interface betwee...