3 years ago

Oxidative dehydrogenation of methanol at ceria-supported vanadia oligomers

Oxidative dehydrogenation of methanol at ceria-supported vanadia oligomers
We study the adsorption and partial oxidation of methanol at a trimeric VOX species supported on ceria, which was found to be the thermodynamically most stable species under slightly reducing conditions. Results for the oxidation of methanol obtained using dispersion-corrected PBE+U and HSE are compared with a metastable monomeric VO2 species. The intrinsic barriers for monomers (103kJ/mol), trimers (133kJ/mol), and the pristine surface (136kJ/mol) are compared with the corresponding values derived from temperature-programmed desorption experiments, i.e. 100, 125, and 150kJ/mol, respectively. It was found that the VO2 trimer is more active than the pristine ceria (111) surface due to entropic effects, showing up in a higher pre-exponential factor. However, the VO2 trimer is less active than the monomer due to structural relaxation in the surface O layer of the latter.

Publisher URL: www.sciencedirect.com/science

DOI: S002195171730218X

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.