Theoretical study of adsorption of O ((super 3) P) and H2O on the rutile TiO2 (110) surface
Article Abstract:
A study of the adsorption of oxygen atoms[O (super 3)P)] on both the ideal and the hydrated rutile TiO2(110) surface using periodic density functional theory (DFT) computations within the revised Perdew-Burke-Ernzerhof (RPBE) generalized gradient approximation and four Ti-layer slabs , with (2x1) and (3x1)surface unit cells is done. It is concluded that the TiOOTi peroxide intermediate empirically observed in photoelectrolysis of water must be deduced as a single spinless O adatom on TiO2 surface instead of two Ti-O (super-) radicals joined together.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Probing repulsive interactions on the Si(100)-2 X 1 surface by local tip-induced excitation
Article Abstract:
The chemisorption of a series of diatomic molecules on the Si(100) surface was studied through scanning tunneling microscopy (STM). Dissociative chemisorption was found to occur and the adatoms produced were observed at two kinds of surface sites. The stability of these sites was examined by exciting the adsorbate system through a tip voltage pulse. The excitation caused the adatoms to undergo a rearrangement that depends both on the nature of the adspecies and on the site being stimulated.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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