Computational studies on molecular diffusion in nanoporous materials

Abstract

The thesis also computationally explores another MOF, i.e., MOF-5, for its electronic band gap properties upon absorption of CO2. The SIESTA based comprehensive structural optimizations have revealed the MOF-5 to have a band gap of 3.43 eV, which is very close to the previously reported experimental data. The present approach has provided better theoretical approximation than most of the earlier reported methods. Further, the introduction of CO2 molecules in MOF-5 networks leads to a change in the band gap to 3.6 eV. Therefore, based on the studies, MOF-5 can be highlighted as a potential sensory material for CO2 detection. As such, the present computational approach can also be extended to other MOFs to evaluate their sensing potential for different environmental analytes. Likewise, a Cu-based MOF has also been investigated for the similar purpose. newline