A detailed atomistic molecular simulation study on adsorption-based separation of CO2 using a porous coordination polymer

Emission of CO2 is considered as one of the sources of global warming. Besides its currently inevitable production via several processes such as fuel consumption, it also exists in some other gaseous mixtures like biogas. Separation of carbon dioxide using solid adsorbents, for example porous coordination polymers and metal-organic frameworks, is an interesting active area of separation science. In particular, we performed detailed molecular simulations to investigate the response of a recently reported cobalt-based, pillared-layer, porous polymer on the CO2 separation from biogas, natural gas, and flue gas. The effect of the coordinated water molecules to the open metal sites on the corresponding properties was studied and revealed enhanced results even in comparison with HKUST-1. Additionally, our results provide insights on the role of -NO2 groups on the applications examined herein. Overall this study offers valuable insights about secondary building units of the examined materials which we expect to prove useful in the enhancement of carbon dioxide separation and capture.