The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal-Organic Framework

N. Planas, A. L. Dzubak, R. Poloni, L.-C. Lin, A. McManus, T. M. McDonald, J. B. Neaton, J. R. Long, B. Smit, and L. Gagliardi, The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal-Organic Framework J Am Chem Soc  135 (20), 7402 (2013) http://dx.doi.org/10.1021/ja4004766


Abstract: The mechanism of carbon dioxide adsorption in the amine-functionalized metal-organic framework mmen-Mg2(dobpdc) was characterized by quantum chemical calculations. The material was calculated to demonstrate two amine to two CO2 chemistry with a higher capacity and weaker CO2 binding energy than that of the two to one chemistry observed in most amine-functionalized adsorbents. We explain this behavior in the form of a hydrogen-bonded complex, involving two carbamic acid moieties resulting from the adsorption of CO2 onto the secondary amines.

© Berend Smit 2013