A collaborative team of Molecular Foundry Users and staff used computation to design and predict a new metal–organic framework (MOF) able to separate dinitrogen from methane and other methane-rich gases.
Significance and Impact
The newly-proposed MOF could lead to efficient and cost-effective removal of the omnipresent noncombustible contaminant, dinitrogren, from natural gas.
- Researchers used a variety of density functional theory and wave function-based calculations, in step with experiments on the analogous Fe-MOF-74, to validate their predictions.
- These calculations indicated that the substitution of vanadium ions in this MOF enables π-back bonding with dinitrogren but not methane, allowing methane to pass through less hindered.