Selective Adsorption and Diffusion in MOF NU2100: A Computational Study

Metal-organic frameworks (MOFs) have garnered considerable interest in materials science due

to their high porosity, large surface areas, and often easy synthesis. These porous crystalline

materials offer a vast structural diversity of interest to wide-ranging applications such as gas

storage and separation. Here, we investigate the novel MOF NU-2100 using ab initio and grand

canonical Monte Carlo (GCMC) techniques to screen seventeen relevant adsorbates

computationally. Our ab initio calculations reveal binding energies and diffusion barrier heights

while the GCMC calculations reveal the uptake capacity for each adsorbate at relevant

temperatures, highlighting NU-2100's efficacy in selective adsorption and diffusion. We find

that NU-2100 has great potential for the capture of CO₂ in the presence of water and the

seperation of C₆ isomers. Our findings offer valuable insights into NU-2100's capability for

gas separation and sequestration technologies, underscoring its potential for various industrial

applications.