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. Author manuscript; available in PMC: 2021 Jul 5.
Published in final edited form as: J Am Chem Soc. 2019 Aug 8;141(33):13171–13186. doi: 10.1021/jacs.9b05567

Figure 7.

Figure 7.

Projections along the pore axis and first coordination spheres of Mg(II) sites for the vdW-corrected, DFT-calculated structures of evacuated L-2-ampd–R-Mg2(dobpdc) (top left) and the framework following CO2 insertion (bottom left), water adsorption (top right), and co-adsorption of CO2 and H2O (bottom right). The vdW-corrected, DFT-calculated binding energies (ΔE) are provided for each adsorption process, and available experimental differential binding enthalpies (Δhads) are included in parentheses. Co-adsorption of water was found to enhance the CO2 binding energy by −18 kJ/mol, and a combined binding energy of −139 kJ/mol 2-ampd was calculated for co-adsorption of 1 CO2 and 1 H2O per diamine. Green, blue, gray, red, and white spheres represent Mg, N, C, O, and H atoms, respectively.