Experimental and computational study of the effect of temperature on the electro-polymerization process of Thiophene

Authors
Camarada, María Belén; Romero, M.; Gimenez, Maria Cecilia; Schmickler, Wolfgang; del Valle, M. A.
Publication Year
2013
Language
English
Format
article
Status
Published version
Description
Temperature effect on the nucleation and growth mechanisms (NGM) of poly(thiophene) (PTh) was investigated through experimental and computational tools. The computational simulation method was based on a kinetic Monte Carlo algorithm. It reproduced key processes such as diffusion, oligomerization, and the precipitation of oligomers onto the electrode surface. Electrochemical synthesis conditions at temperatures between 263 and 303 K were optimized. The deconvolution of the i-t transients reflected two contributions: a progressive nucleation with three-dimensional growth controlled by diffusion and the other by charge transfer, PN3Ddif and PN3Dct, respectively. As temperature decreased, a diminution of the charge associated to each contribution was observed and the nucleation induction time increased. Experimental and computational evidence indicated that temperature does not change the nucleation and growth mechanism (NGM). This effect was ascribed to kinetic factors rather than to film conductivity. This work contrasts simulation and experimental evidence and demonstrates how computational simulations can help to understand the electrochemical process of conducting polymers formation.
Fil: Camarada, María Belén. Pontificia Universidad Católica de Chile; Chile. Universidad de Talca; Chile
Fil: Romero, M.. Pontificia Universidad Católica de Chile; Chile
Fil: Gimenez, Maria Cecilia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Fil: Schmickler, Wolfgang. Universitat Ulm; Alemania
Fil: del Valle, M. A.. Pontificia Universidad Católica de Chile; Chile
Subject
Kinetic Monte Carlo
Conducting Polymers
Thiophene
Electro-Polymerization
Otras Ciencias Químicas
Ciencias Químicas
CIENCIAS NATURALES Y EXACTAS
Access level
Open access
License
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repository
CONICET Digital (CONICET)
Institution
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identifier
oai:ri.conicet.gov.ar:11336/25783