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Computational Design of a New MOF for N2/CH4 Separations
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.
K. Lee, W. C. Isley III, A. L. Dzubak, P. Verma, S. J. Stoneburner, L. C. Lin, J. D. Howe, E. D. Bloch, D. A. Reed, M. R. Hudson, C. M. Brown, J. R. Long, J. B. Neaton, B. Smit, C. J. Cramer, D. G. Truhlar & L. Gagliardi. J. Am. Chem. Soc. 2013 [epub ahead of print].