Methane activity on Pt and P[t.sub.4]: A density functional theory study
Article Abstract:
Density functional theory calculations are employed to study and explain the activation mechanisms of a methane molecule on a platinum (Pt) atom and a Pt tetramer, as they both exhibit different properties, like the reaction barrier. The results show that the breaking of the second carbon-hydrogen bond acts as the rate-limiting step of the reaction, as a major energy barrier has to be overcome in this step, which makes it extremely essential.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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Spectroscopic properties of [Pt2(mu-P2O5H2)4]:(super 4-) a time-dependent density functional theory and conductor-like polarizable continuum model investigation
Article Abstract:
The spectroscopic properties of [Pt2(u-P2O5H2)4]:(super 4-) in the gas phase are studied. The density functional theory used for this purpose produces 7% Pt-Pt bond shortening in the lowest-lying triplet-state (LLTS) as compared to singlet ground-state (SGS).
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Spectroscopic properties of [Pt2(u-P2O5H2)4]:(super 4-) a time-dependent density functional theory and conductor-like polarizable continuum model investigation
Article Abstract:
The Spectroscopic properties of [Pt2(u-P2O5H2)4]:(super 4-) in the gas phase are studied. The density functional theory is used for this purpose.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
User Contributions:
Comment about this article or add new information about this topic:
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