Journal of Physical Chemistry C
Journal of Physical Chemistry C
5 years ago

Computational Screening of Functionalized UiO-66 Materials for Selective Contaminant Removal from Air

Computational Screening of Functionalized UiO-66 Materials for Selective Contaminant Removal from Air
Krista S. Walton, Hakan Demir, David S. Sholl
Metal–organic frameworks (MOFs) have potential applications for efficient filtration of toxic gases from ambient air. We have used computational methods to examine the efficacy of functionalized UiO-66 with a wide range of functional groups to identify materials suitable for selective adsorption of NH3, H2S, or CO2 under humid conditions. To this end, adsorption energies at various favorable positions in the structures are obtained from both cluster-based and periodic models. Our cluster calculations show that DFT calculations using the PBE-D2 functional can reliably predict the ranking of materials obtained at the MP2 level. Performing PBE-D2 calculations using periodic models gives rankings of materials that are significantly different from those of cluster calculations, showing that confinement effects are important in these materials. On the basis of these calculations, recommendations for high performing materials are made using PBE-D2 calculations from periodic models that use the full structure of each MOF.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b07079

DOI: 10.1021/acs.jpcc.7b07079

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.