Rotation assisted diffusion of water trimers on Pd{111}

Diffusion barriers for a cluster of three water molecules on Pd{111} have been estimated from ab-initio Density Functional Theory. A model for the diffusion of a cluster of three water molecules (trimer) based in rotations yields a simple explanation of why the cluster can diffuse faster than a sing...

Descripción completa

Detalles Bibliográficos
Autores principales: Ranea, Víctor Alejandro, Andres, P. L. de
Formato: Articulo
Lenguaje:Inglés
Publicado: 2016
Materias:
Ciencias Exactas
Water
Pd{111}
Trimer
Diffusion
Rotations
Density functional theory
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/131788
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-131788
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Water
Pd{111}
Trimer
Diffusion
Rotations
Density functional theory
spellingShingle Ciencias Exactas
Water
Pd{111}
Trimer
Diffusion
Rotations
Density functional theory
Ranea, Víctor Alejandro
Andres, P. L. de
Rotation assisted diffusion of water trimers on Pd{111}
topic_facet Ciencias Exactas
Water
Pd{111}
Trimer
Diffusion
Rotations
Density functional theory
description Diffusion barriers for a cluster of three water molecules on Pd{111} have been estimated from ab-initio Density Functional Theory. A model for the diffusion of a cluster of three water molecules (trimer) based in rotations yields a simple explanation of why the cluster can diffuse faster than a single water molecule by a factor ≈ 10² [1]. This model is based on the differences between the adsorption geometry for the three molecules forming the trimer. One member interacts strongly with the surface and sits closer to the surface (d) while the other two interact weakly and stay at a larger separation from the surface (u). The trimer rotates nearly freely around the axis determined by the d-like monomer. Translations of the whole trimer imply breaking the strong interaction of the d-like molecule with the surface with a high energy cost. Alternatively, thermal fluctuations can exchange the position of the molecule sitting closer to the surface with a lower energetic cost. Rotations around different axis yield a diffusion mechanism where the strong interaction is maintained along the diffusion path, therefore lowering the effective activation barrier.
format Articulo
Articulo
author Ranea, Víctor Alejandro
Andres, P. L. de
author_facet Ranea, Víctor Alejandro
Andres, P. L. de
author_sort Ranea, Víctor Alejandro
title Rotation assisted diffusion of water trimers on Pd{111}
title_short Rotation assisted diffusion of water trimers on Pd{111}
title_full Rotation assisted diffusion of water trimers on Pd{111}
title_fullStr Rotation assisted diffusion of water trimers on Pd{111}
title_full_unstemmed Rotation assisted diffusion of water trimers on Pd{111}
title_sort rotation assisted diffusion of water trimers on pd{111}
publishDate 2016
url http://sedici.unlp.edu.ar/handle/10915/131788
work_keys_str_mv AT raneavictoralejandro rotationassisteddiffusionofwatertrimersonpd111
AT andresplde rotationassisteddiffusionofwatertrimersonpd111
bdutipo_str Repositorios
_version_ 1764820453316100098

Ejemplares similares