Modelling Hydrogen Storage in 3D Polyphenylene Dendrimers

Abstract

For storage purposes, the adsorption of hydrogen has been studied on several carbon species. In this respect, new carbon based materials with high surface areas may be attractive as an alternative to nanostructured graphitic carbon. In this study we explore, with the help of molecular mechanics and molecular dynamics calculations, the structure of 3D polyphenylene dendrimers and their ability to physisorb molecular hydrogen.