5 years ago

Computer simulations of the structure and properties of organic pillared MFI zeolite catalyst

Computer simulations of the structure and properties of organic pillared MFI zeolite catalyst
Multifunctional porous hybrid materials have recently received a lot of attentions because they combine the advantages of incorporating both inorganic oxides and organic species into the structure to solve the limitation of sole component material. This paper reports a type of model of organic pillared MFI zeolite catalyst, in which the full-atom mimetic model is constructed by using molecular modeling technique. Dreiding force field is used to calculate the interactions between sorbate–sorbate and sorbate–sorbent in the organic pillared MFI zeolite. The optimized model is characterized by calculating low-angle and high-angle X-ray diffraction patterns. Besides, the adsorption behavior of benzene and toluene is also investigated through the mimetic model. Simulated adsorption isotherms of benzene and toluene are agreement with the experimental data at low pressure. Density distributions of benzene and toluene show that toluene adsorbs preferentially in the region of interlayer space of lamellar MFI zeolite while benzene tends to adsorb in the area of micropores at low pressure. With increasing pressure, the guest molecules gradually fill in the area of micropores and mesopores of the organic pillared MFI zeolite. Moreover, the developed strategy in the present work can be applied to build other model for organic pillared zeolite catalyst by arranging different zeolite frameworks or organic species.

Publisher URL: www.sciencedirect.com/science

DOI: S1387181117304298

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.