María Marta Branda | Universidad Nacional del Sur (original) (raw)

María Marta Branda

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Papers by María Marta Branda

Surface Science, Nov 1, 2013

ABSTRACT The interaction of acrolein and allyl alcohol with the Ag(111) surface has been studied ... more ABSTRACT The interaction of acrolein and allyl alcohol with the Ag(111) surface has been studied by means of periodic density functional theory based calculations including explicitly dispersion terms. Different coverage values have been explored going from isolated adsorbed molecules to isolated dimers, interacting dimers or ordered overlayers. The inclusion of the dispersion terms largely affects the calculated values of the adsorption energy and also the distance between adsorbed molecule and the metallic surface but much less the adsorbate-adsorbate interactions. Owing to the large dipole moment of acrolein, the present calculations predict that at high coverage this molecule forms a stable extensive two-dimensional network on the surface, caused by the alignment of the adsorbate dipoles. For the case of allyl alcohol, dimers and complex networks exhibit similar stability.

Applied Surface Science, Sep 1, 2019

Applied Surface Science, 2019

Computational Materials Science, Nov 1, 2016

Journal of Molecular Modeling, Sep 1, 2014

Journal of Physical Chemistry C, Oct 21, 2008

Surface Science, Nov 1, 1995

... In both cases no geminal sites remain on the silica after the dehydration process. Furthermor... more ... In both cases no geminal sites remain on the silica after the dehydration process. Furthermore, Peri and Hensley also considered that silanol groups can be paired in rows following the geometry of the (100) face of fl-cristobalite [12]. ... [3] BA Morrow and IA, Cody, J. Phys. Chem. ...

International Journal of Quantum Chemistry, 2002

Catalysis Today, Oct 15, 2003

Applied Surface Science, Jun 1, 2013

Surface Science, Feb 1, 2000

ABSTRACT A study of the heterogeneity of surface silanols over partially dehydrated amorphous sil... more ABSTRACT A study of the heterogeneity of surface silanols over partially dehydrated amorphous silica has been carried out by a Monte Carlo simulation. For this purpose the presence of (100) and (111) face patches on the surface is considered. Before the dehydration, the surface is composed only of single and geminal silanols. After this process begins, the surface sites are also vicinal and empty. Two silanols have a hydrogen bridge linking each other depending on the local geometric structure. The simulation shows that the distribution of the silanols over the silica surface is random at all the temperatures considered.