Issue 26, 2018, Issue in Progress

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

Abstract

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.

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

Article information

Article type
Paper
Submitted
13 Feb 2018
Accepted
05 Apr 2018
First published
17 Apr 2018
This article is Open Access
Creative Commons BY license

RSC Adv., 2018,8, 14144-14151

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

P. Zarabadi-Poor and T. Rocha-Rinza, RSC Adv., 2018, 8, 14144 DOI: 10.1039/C8RA01408F

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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