Toward rational design of Zr-MOF for CO₂/CH₄ mixture separation

ABSTRACT

This work aims to explain the role of the structural building units of selected Zr-based Metal-Organic Frameworks (MOFs) in the separation of binary CO₂/CH₄ mixture. The results of the GCMC simulations imply that there is a significant difference in the adsorption capacities with respect to different guest types for different MOF topolo- gies. In most cases, the preferable interactions are with the CO₂ molecule, however, depending on the MOF topology, the preference toward CH₄ increases. This study is focused on the analysis of the geometrical factors of the host framework on the separation properties, which is a step forward toward the rational design of the sor- bent material.

KEYWORDS:

• MOF
• CO2 separation
• topology
• simulations

Acknowledgments

The simulations have been carried out using the resources of Wrocław Center for Networking and Supercomputing (WCSS).

Disclosure statement

No potential conflict of interest was reported by the author(s).