An inherent challenge in the capture of toxic compounds in humid conditions is the competitive adsorption of water. We have explored two approaches for overcoming this problem in metal-organic frameworks (MOFs). In the first approach, we have used quantum chemical methods to search for functional groups that could bind toxic molecules more strongly than water. In the second approach, we have targeted hydrophobic MOFs. Using classical Monte Carlo simulations, we investigated the effect of perfluoroalkane chains on ammonia and water adsorption in MOFs and performed high-throughput computational screening of hydrophobic MOFs. The results suggest that if materials are too hydrophilic, they adsorb too much water. On the other hand, if they are too hydrophobic, they adsorb too little ammonia.

Screening of functionalized or hydrophobic MOFs for capture of ammonia and other toxic compounds

249th National Meeting (2015)

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