Influence of molecular vibrations on dissociative adsorption
نویسندگان
چکیده
منابع مشابه
Influence of molecular vibrations on dissociative adsorption
The influence of molecular vibrations on dissociative adsorption is studied by six-dimensional quantum dynamical calculations. For the system H2 at Pd (100), which possesses non-activated pathways, it is shown that large vibrational effects exist and that they are not due to a strongly curved reaction path and a late dissociation-hindering minimum barrier, as was previously assumed. Instead, th...
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First principles molecular dynamics (MD) simulations, of water adsorption on the MgOf100g surface, was performed to determine the molecular structure and chemical nature of the adsorbed water at varying coverage. Dissociative adsorption was stabilized by hydrogen bond donation from neighboring water molecules. The dissociation barrier had a strong dependence on coverage. Spontaneous dissociatio...
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Adsorption of guanine on Ge(100) was investigated using scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. Guanine appears dark in STM images, indicating that its adsorption occurs through N-H dissociation. DFT calculations revealed that "N(1)-H dissociation through an O dative bonded structure" is the most favorable configuration.
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Ž . Ab initio embedded cluster calculations of water interaction with the TiO 110 surface predict that molecular adsorption 2 is more favorable than dissociative chemisorption. Unlike all previous calculations, this result is in agreement with recent temperature-programmed desorption and modulated beams experiments. Calculated surface relaxation, water adsorption energy and the densities of ele...
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ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 1996
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00489-7