New Model for Adsorption of Polar Molecules in MOFs with Unsaturated Metal Sites
What is it about?
Conventional molecular models used in grand canonical Monte Carlo simulations fail to correctly describe interactions of adsorbates with coordinatively unsaturated sites present in a large number of metal–organic frameworks. We propose a new approach that combines quantum mechanical density functional theory with Monte Carlo simulations to rigorously account for specific interactions at the CUS, which leads to substantial improvement in adsorption isotherm predictions, and correctly captures the coordination binding mechanism.
Why is it important?
This study represents a major stepping stone in the development of a robust, transferable and generally applicable approach to describe the complex interactions between gas molecules and coordinatively unsaturated sites, with great potential for use in large-scale screening studies.
The following have contributed to this page: José Gomes