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

Theoretical Simulation of CH4 Separation from H2 in CAU-17 Materials

Theoretical Simulation of CH4 Separation from H2 in CAU-17 Materials
Baolei Zhou, Wenliang Li, Jingping Zhang
By combining grand canonical Monte Carlo simulations and dispersion-corrected density functional theory (DFT-D3), the adsorption and separation properties for gases (including H2 and CH4) in the recently synthesized metal–organic frameworks CAU-17 were investigated. By systematically screening the separation properties of 6 binary mixtures, extremely high CH4/H2 selectivity was found for CAU-17, when comparing with several classic porous materials (including IRMOF-1, UMCM-1, Cu-BTC, COF-5, and ZIF-8). Moreover, the functionalized CAU-17 also expressed the extraordinarily high CH4/H2 selectivity. Then the origin for high CH4/H2 selectivity in CAU-17 materials was further investigated in depth. The CH4 uptakes in CAU-17 materials are higher than those in classic porous materials, while the H2 loadings are in contrary to CH4. The difference in isosteric heats of adsorption for CH4 and H2 is the key factor for high CH4/H2 selectivity. In addition, the investigation on the capacity of three channels for CH4 and H2 indicates that the rectangle channel predominantly contributes for CH4 loadings. The interaction energy from DFT-D3 calculations between the gas and channels reveals that CAU-17 can selectively adsorb CH4 over H2.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b07108

DOI: 10.1021/acs.jpcc.7b07108

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.