Microporous and Mesoporous Materials
Microporous and Mesoporous Materials
5 years ago

Adsorption of acetic acid and methanol on H-Beta zeolite: An experimental and theoretical study

Adsorption of acetic acid and methanol on H-Beta zeolite: An experimental and theoretical study
The adsorption of acetic acid and methanol on H-Beta zeolite as a model of reaction of first step of the esterification reaction has been investigated with TGA-IR coupled, ATR-FTIR spectroscopy together with Density Functional Theory (DFT) calculations at M06–2X/6-31G(D) level. From the theoretical viewpoint, different models of adsorption of acetic acid and methanol on the surface of H-Beta zeolite are studied. TGA-IR experiments show that both reactants are molecularly adsorbed on H-Beta, beyond 200 °C for methanol and 250 °C for acetic acid other species are also formed due to the surface reactivity being strongly adsorbed on the catalyst. Results from ATR-FTIR spectroscopy and theoretical calculations reveal that the predominant adsorption mode of acetic acid involves the ads_AA(CO) complex where the acetic acid is molecularly adsorbed by the carbonyl group on the Brønsted acid site of catalyst, and the OH group is oriented to the Al-O-Si bridge. The mechanism of adsorption of both acetic acid and methanol is also discussed at molecular level. The complexes where the acetic acid is adsorbed by the carbonyl group are clearly the most stable one.

Publisher URL: www.sciencedirect.com/science

DOI: S1387181117304110

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.