Effect of the partial charge distributions in the ZIF-8 framework on the adsorption of CO2 as assessed by Gibbs Ensemble Monte Carlo simulations

- Obtain the effects of framework charge distributions on the adsorption of CO2 in ZIF-8 by GEMC simulations.
- Some partial charges models are derived from the ab initio electrostatic potential surfaces of framework fragments.
- The combination of DFT/(B3LYP/6−31+G(d)) and Zn2[C4N2H5]4[C4N2H6]3 fragment with MK charge model is recommended.