Substitutional Site

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Mamoru Yoshimoto - One of the best experts on this subject based on the ideXlab platform.

Peter Krüger - One of the best experts on this subject based on the ideXlab platform.

  • Adsorption and Cluster Growth of Vanadium on TiO2(110) Studied by Density Functional Theory.
    Journal of Physical Chemistry C, 2008
    Co-Authors: A. Md. Asaduzzaman, Peter Krüger
    Abstract:

    A first-principles study on adsorption, diffusion, and cluster growth of vanadium on TiO2(110) is presented. We find that the most stable adsorption Site of a single V atom is the “upper hollow Site” in agreement with recent experiments. However several subsurface Sites involving Ti-substitution are more stable than any on-surface adsorption Site. Major diffusion channels have been determined. The lowest energy diffusion barrier (0.7 eV) is that between the most stable adsorption Site and the most stable Ti-Substitutional Site. The interaction between two neighboring V adatoms is repulsive. Surface clusters are stable from three V atoms on. The most stable five and eight atom clusters are pyramidal chains along [001] with a body centered cubic coordination. For a coverage below about 0.3 monolayer, V preferentially occupies subsurface Sites. For higher coverage, it forms clusters on the surface.

  • Adsorption of 3d Transition Elements on a TiO2(110) Surface.
    Journal of Physical Chemistry C, 2008
    Co-Authors: A. Md. Asaduzzaman, Peter Krüger
    Abstract:

    A first-principles study on the adsorption of 3d transition metal atoms on a stoichiometric TiO2(110) surface is reported. For all 3d elements except Cu, the most stable on-surface adsorption Site is a Site where the adatom binds to two twofold and one threefold surface oxygen atoms. For Ti, V, and Cr, however, a subsurface Site, where the adatom substitutes a sixfold Ti atom, is more stable. The adatoms are oxidized in all cases. The charge transfer to the substrate is larger for the Substitutional Site than for the on-surface adsorption Sites and decreases with atomic number along the 3d series. The relative stabilities of the adsorption Sites are discussed in terms of the charge state of the adatoms, the electronegativity of their neighbors, and the metal−oxygen bond enthalpies of the 3d elements. The results indicate that, at submonolayer coverage, the early 3d elements wet the surface and may diffuse into the substrate, whereas the late 3d elements tend to form large three-dimensional clusters.

Masashi Sumiya - One of the best experts on this subject based on the ideXlab platform.

A. Md. Asaduzzaman - One of the best experts on this subject based on the ideXlab platform.

  • Adsorption and Cluster Growth of Vanadium on TiO2(110) Studied by Density Functional Theory.
    Journal of Physical Chemistry C, 2008
    Co-Authors: A. Md. Asaduzzaman, Peter Krüger
    Abstract:

    A first-principles study on adsorption, diffusion, and cluster growth of vanadium on TiO2(110) is presented. We find that the most stable adsorption Site of a single V atom is the “upper hollow Site” in agreement with recent experiments. However several subsurface Sites involving Ti-substitution are more stable than any on-surface adsorption Site. Major diffusion channels have been determined. The lowest energy diffusion barrier (0.7 eV) is that between the most stable adsorption Site and the most stable Ti-Substitutional Site. The interaction between two neighboring V adatoms is repulsive. Surface clusters are stable from three V atoms on. The most stable five and eight atom clusters are pyramidal chains along [001] with a body centered cubic coordination. For a coverage below about 0.3 monolayer, V preferentially occupies subsurface Sites. For higher coverage, it forms clusters on the surface.

  • Adsorption of 3d Transition Elements on a TiO2(110) Surface.
    Journal of Physical Chemistry C, 2008
    Co-Authors: A. Md. Asaduzzaman, Peter Krüger
    Abstract:

    A first-principles study on the adsorption of 3d transition metal atoms on a stoichiometric TiO2(110) surface is reported. For all 3d elements except Cu, the most stable on-surface adsorption Site is a Site where the adatom binds to two twofold and one threefold surface oxygen atoms. For Ti, V, and Cr, however, a subsurface Site, where the adatom substitutes a sixfold Ti atom, is more stable. The adatoms are oxidized in all cases. The charge transfer to the substrate is larger for the Substitutional Site than for the on-surface adsorption Sites and decreases with atomic number along the 3d series. The relative stabilities of the adsorption Sites are discussed in terms of the charge state of the adatoms, the electronegativity of their neighbors, and the metal−oxygen bond enthalpies of the 3d elements. The results indicate that, at submonolayer coverage, the early 3d elements wet the surface and may diffuse into the substrate, whereas the late 3d elements tend to form large three-dimensional clusters.

Shuji Nakamura - One of the best experts on this subject based on the ideXlab platform.