NO adsorption of Mo[S.sub.x] clusters: A density functional theory study
Article Abstract:
NO probe molecule adsorption on the stoichiometric (Mo16S32) and nonstoichometric (Mo16S34 and Mo16S29) clusters is investigated using density functional theory (DFT) method. The calculated adsorption energies indicate that the stoichiometric cluster has stronger NO affinity than the nonstoichiometric surfaces.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Thiophene adsorption and activation on MoP(001), gamma-Mo2N(100), and Ni2P(001): Density functional theory studies
Article Abstract:
A study computed the adsorption and dissociation of thiophene on the MoP(001), [gamma]-Mo2N(100), and Ni2P(001) surfaces by using the density functional theory method. Results reveal that thiophene adsorbs dissociatively on MoP(001), while nondissociatively on [gamma]-Mo2N(100) and Ni2(001).
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Surface structure and energetics of hydrogen adsorption on the Fe(111) surface
Article Abstract:
A systematic density functional theory (DFT) of hydrogen adsorption on Fe(111) at various coverages is presented. The coverage effects on the adsorption configrations and adsorption energies are addressed.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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