Design of metal-organic framework for post combustion carbon capture using the synergistic effect of metal catechol

Abstract

In this study, we proposed a double metal catechol system in which only certain gases selectively bind with both metals because of the difference in binding configuration. Computational simulations showed that the binding energy of the two gases was reversed by the synergistic of metal catechol, unlike when there was only one metal catechol. Postcombustion CO2 capture was selected as an example to show that the synergistic effect of metal catechol also appeared in the metal organic frameworks. Monte Carlo simulations confirmed that the adsorption amount of carbon dioxide increased in the mixture of carbon dioxide and nitrogen. It is expected that the main concept of the study can be extended to various functional groups that functionalized with metal organic frameworks through postsynthetic modification.