Adsorption on a nanoporous organic polymer for clean energy applications: A multiscale modeling study using density functional tight binding approach

Abstract

Adsorption of carbon dioxide, methane and hydrogen on the novel ferrocenyl-nanoporous organic polymer was studied from an approximate density-functional method. Geometric, energetic and electronic parameters are obtained using the self-consistent charge density functional tight binding (SCC-DFTB) spin polarized approach and prove a mechanism of adsorption governed by physisorption processes. In order to gain a deeper understanding of the effect of temperature on the adsorption-desorption process, an SCC-DFTB/MD simulation is implemented which enabled a satisfactory agreement with the experimental results reported in the literature.