The low selectivity of heterogeneous catalysts has been one of the critical obstacles to the wider use of heterogeneous processes in the commercial production of high value chemicals. The limited selectivity is related to a number of issues, including the lack of predictive theories that guide the discovery of the optimal catalytic site, the dearth of strategies to synthesize the targeted sites...

We report on a combined density functional theory and the experimental study of the O1s binding energies and X-ray Absorption Near Edge Structure (XANES) of a variety of oxygen species on Ag(111) and Ag(110) surfaces. Our theoretical spectra agree with our measured results for known structures, including the p(N× 1) reconstruction of the Ag(110) surface and the p(4 × 4) reconstruction of the Ag...

We report on theoretical and experimental studies of the reactivity of ethylene with oxygen in two well-known oxygen induced surface reconstructions on silver, the p(2 × 1) reconstruction on the Ag(110) surface and the p(4 × 4) reconstruction on the Ag(111) surface. Density functional theory calculations demonstrate that ethylene can react with oxygen on both surfaces to form an oxametallacycle...

A relatively new class of three-dimensional ordered mesoporous silicates, KIT-6, incorporated with Earth-abundant metals such as Zr, Nb, and W (termed as M-KIT-6), show remarkable tunability of acidity and metal dispersion depending on the metal content, type, and synthetic method. The metal-incorporation is carried out using one-pot synthesis procedures that are amenable to easy scale-up. By s...

Extensive density-functional theory calculations, and taking into account temperature and pressure, afford a comprehensive picture of the behavior and interaction of oxygen and Ag(111), and provides valuable insight into the function of silver as an oxidation catalyst. The obtained phase diagram reveals the most stable species present in a given environment and thus identifies (and excludes) po...

Related Articles Performances on engine-out emissions and combustion of ethylene glycol monobutyl ether palm oil monoester as a newtype biodiesel J. Renewable Sustainable Energy 4, 053118 (2012) Dynamical regimes due to technological change in a microeconomical model of production Chaos 22, 033149 (2012) Investigating and understanding fouling in a planar setup using ultrasonic methods Rev. Sci...

Plant-emitted ethylene has received considerable attention as a stress hormone and is considered to play a major role at low concentrations in the tolerance of several species to biotic and abiotic stresses. However, airborne ethylene at high concentrations, such as those found in polluted areas (20-100 nL L(-1)) for several days, has received far less attention in studies of plant stress toler...