[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.
author: Truhlar, Donald G., Cramer, Christopher J., Schultz, Nathan E., Gherman, Benjamin F.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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
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.
author: Lee, D., Park, K., Rai, A., Zachariah, M.R., Murkherjee, D.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
Analytical Laboratory Instrument Manufacturing, Analytical instruments, Ion Mass Spectroscopy, Analysis, Oxidation-reduction reaction, Oxidation-reduction reactions, Mass spectrometry, Nanoparticles
Validation of theoretical methods for the structure and energy of aluminum clusters
Article Abstract:
The geometries of and atomization energies of small aluminum clusters (Al2-Al7) are calculated with the highly accurate multicoefficient Gaussian-3 version 3 method (MCG3/3). The Al clusters, with diameters up to 0.7 nm, are studied in order to develop some methods that are suitable to predict the properties of nanoparticles.
author: Truhlar, Donald G., Staszewska, Grazyna, Schultz, Nathan E., Stazewski, Przemslaw
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
Science & research, Research, Nanotechnology
subjects list: Chemical properties, Aluminum compounds, Properties
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