Theoretical study of dibenzyl disulfide adsorption on Cu7 cluster as a first approximation to sulfur-induced copper corrosion process

Mario Saavedra-Torres, Pablo Jaque, Frederik Tielens, Juan C. Santos

Resultado de la investigación: Article

5 Citas (Scopus)

Resumen

The adsorption of dibenzyl disulfide (DBDS) on a pentagonal bipyramid Cu7 cluster was investigated by using density functional calculations, from energetic and electronic viewpoints. The resulting complexes are mainly driven by Cu···S interaction, and an extra stabilization can be conferred by a secondary π···Cu weak interaction. They were classified as physi- or chemisorption according to their binding energy, and by applying a distortion/interaction decomposition model. Disulfide bond dissociation was observed in the most stable complexes, which includes higher distortion energy. From an electronic viewpoint, an electronic flow from copper to DBDS was observed.

Idioma originalEnglish
PublicaciónTheoretical Chemistry Accounts
Volumen134
N.º6
DOI
EstadoPublished - 15 jun 2015

Huella dactilar

Copper corrosion
disulfides
Sulfur
corrosion
sulfur
Adsorption
copper
adsorption
Chemisorption
Binding energy
approximation
electronics
Disulfides
Density functional theory
Copper
Stabilization
Decomposition
chemisorption
stabilization
binding energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Citar esto

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abstract = "The adsorption of dibenzyl disulfide (DBDS) on a pentagonal bipyramid Cu7 cluster was investigated by using density functional calculations, from energetic and electronic viewpoints. The resulting complexes are mainly driven by Cu···S interaction, and an extra stabilization can be conferred by a secondary π···Cu weak interaction. They were classified as physi- or chemisorption according to their binding energy, and by applying a distortion/interaction decomposition model. Disulfide bond dissociation was observed in the most stable complexes, which includes higher distortion energy. From an electronic viewpoint, an electronic flow from copper to DBDS was observed.",
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Theoretical study of dibenzyl disulfide adsorption on Cu7 cluster as a first approximation to sulfur-induced copper corrosion process. / Saavedra-Torres, Mario; Jaque, Pablo; Tielens, Frederik; Santos, Juan C.

En: Theoretical Chemistry Accounts, Vol. 134, N.º 6, 15.06.2015.

Resultado de la investigación: Article

TY - JOUR

T1 - Theoretical study of dibenzyl disulfide adsorption on Cu7 cluster as a first approximation to sulfur-induced copper corrosion process

AU - Saavedra-Torres, Mario

AU - Jaque, Pablo

AU - Tielens, Frederik

AU - Santos, Juan C.

PY - 2015/6/15

Y1 - 2015/6/15

N2 - The adsorption of dibenzyl disulfide (DBDS) on a pentagonal bipyramid Cu7 cluster was investigated by using density functional calculations, from energetic and electronic viewpoints. The resulting complexes are mainly driven by Cu···S interaction, and an extra stabilization can be conferred by a secondary π···Cu weak interaction. They were classified as physi- or chemisorption according to their binding energy, and by applying a distortion/interaction decomposition model. Disulfide bond dissociation was observed in the most stable complexes, which includes higher distortion energy. From an electronic viewpoint, an electronic flow from copper to DBDS was observed.

AB - The adsorption of dibenzyl disulfide (DBDS) on a pentagonal bipyramid Cu7 cluster was investigated by using density functional calculations, from energetic and electronic viewpoints. The resulting complexes are mainly driven by Cu···S interaction, and an extra stabilization can be conferred by a secondary π···Cu weak interaction. They were classified as physi- or chemisorption according to their binding energy, and by applying a distortion/interaction decomposition model. Disulfide bond dissociation was observed in the most stable complexes, which includes higher distortion energy. From an electronic viewpoint, an electronic flow from copper to DBDS was observed.

KW - Adsorption

KW - Copper corrosion

KW - Cu<inf>7</inf>

KW - DFT

KW - Dibenzyl disulfide

KW - Power transformers

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U2 - 10.1007/s00214-015-1677-8

DO - 10.1007/s00214-015-1677-8

M3 - Article

AN - SCOPUS:84929208177

VL - 134

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

SN - 1432-881X

IS - 6

ER -