[Pd.sub.n]CO (n = 1,2): Accurate ab initio bond energies, geometries, and dipole moments and the applicability of density functional theory for fuel cell modeling

Article Abstract:

Electrode poisoning by CO is a major concern in fuel cells and hence the use of relativistic effective core potentials for the treatment of PdCO and for metal-CO interactions, where the predominant bonding mechanism is charge transfer, is justified. The hybrid density functional theory can quantitatively and qualitatively predict the nature of the [sigma]-donation/[pi]-back-donation mechanism that is associated with the Pd-CO and [Pd.sub.2]-CO bonds.

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Industrial Gas Manufacturing, Palladium, Industrial gases, Carbon Monoxide, Usage, Electric properties, Density functionals, Density functional theory

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Size-resolved kinetic measurements of aluminum nanoparticle oxidation with single particle mass spectrometry

Article Abstract:

A study was carried out on the aluminum nanoparticles that are being considered as a possible fuel in advanced energetic materials applications. The results of size resolved oxidation rate using a well-developed quantitative single particle mass spectrometer (SPMS) were described and the findings suggest that as the particle size decreases, the rate constant increases and the activation energy decreases.

All Other Basic Inorganic Chemical Manufacturing, Analytical Laboratory Instrument Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Analytical instruments, Aluminum Compounds, Ion Mass Spectroscopy, Analysis, Oxidation-reduction reaction, Oxidation-reduction reactions, Mass spectrometry, Properties, Nanoparticles

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