Synthesis of polypyrrole under confinement in aqueous environment

Abstract

Conducting polymers are used in a wide variety of applications such as electronic devices, batteries, functional electrodes and optical switching devices. Polypyrrole in particular has attracted interest recently due to the versatility of its applications, high conductivity and capacity for energy storage. Density functional theory is used to characterise the polymerisation process of polypyrrole in aqueous environment. The theoretical characterisation of the synthesis and the number steps involved showed the essential role of water in this confined polymer template for the activation as well as the polymerisation of pyrrole. This study is expected to have an important impact on a novel, environmentally friendly synthesis of nanostructures.

Keywords:

• polypyrrole
• density functional theory
• reaction path
• confinement

Acknowledgements

The authors would like to thank the Defence Research and Development Canada (DRDC), the Natural Sciences and Engineering Research Council of Canada and the High Performance Computing Virtual Laboratory (HPCVL) for their generous support.