Daniela S. Mainardi

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Pure and bimetallic nanoclusters containing Ru, Fe, Ni, Co, Pd, and Mn have been explored for Fischer-Tropsch activity. Using Density Functional Theory, nanoclusters of approximately 0.5, 0.8, and 1.5 nm in diameter respectively were found to have particular structural stability. Classical Molecular Dynamics simulations have been conducted to investigate(More)
The role of Caand Ba ions in the active site of Methanol Dehydrogenase (MDH) enzymes is studied to tailor modified-MDH enzymes with the best performance as catalysts for the fuel (methanol) oxidation reaction. Portions (models) of the MDH active site considering both Ca and Ba ions are investigated to come up with a model that accurately represents the(More)
Concrete contains numerous pores that allow degradation when chloride ions migrate through these paths and make contact with the steel reinforcement in a structure. Chlorides come mainly from the sea or de-icing salts. To keep the reinforcement from being exposed to chlorides, it is possible to electrokinetically force nanoparticles into the pores, blocking(More)
A feasible solution to the problem of urban pollution is hydrogen propelled zero-emission vehicles. The US Department of Energy (DoE) has set the target of 6.5 wt% of H2 storage capacity and a volumetric energy density of 1.5 kWh/L at an operating temperature and pressure conditions of 50C and 2.5 bar respectively by 2010.[1] The storage media being studied(More)
All Fischer-Tropsch mechanisms known to date begin with the adsorption of carbon monoxide followed by its dissociation on a given catalysts surface. Understanding how those catalysts modify reactivity descriptors such as CO adsorption and dissociation energies is a key for nanoengineering materials for this type of applications. Cluster models of Co, Fe,(More)
Density functional theory B3PW91/6-31+G* calculations on BenCm (n=1-10; m=1, 2, ..., to 11-n) clusters have been carried out to examine the effect of cluster size, relative composition, binding energy per atom, HOMO-LUMO gap, vertical ionization potential, and electron affinity on their relative stabilities. The most stable planar cyclic conformations of(More)
Previous experimental studies have shown that the activation energy for methanol oxidation by naturally occurring Ca(2+)-containing methanol dehydrogenase (MDH) enzyme is double the methanol activation energy by Ba(2+)-MDH. However, neither the reason for this difference nor the specific transition states and intermediates involved during the methanol(More)
Using impedance spectroscopy the electrical response of sensors with various porous Y-stabilized ZrO2 (YSZ) microstructures was measured for gas concentrations containing 0-100 ppm NO with 10.5%O2 at temperatures ranging from 600-700 °C. The impedance response increased substantially as the sensor porosity increased from 46%-50%. Activation energies(More)
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