5 years ago

Oxygen reduction reaction on Ni3(HITP)2: A catalytic site that leads to high activity

Oxygen reduction reaction on Ni3(HITP)2: A catalytic site that leads to high activity
As one kind of metal-organic frameworks (MOFs), Ni3(HITP)2 has recently been demonstrated to manifest high oxygen reduction reaction (ORR) performance due to its unique structure and property. However, the origin of the high activity of this experimentally synthesized material remains ambiguous. Herein, we performed detailed theoretical studies on the electrocatalytic ORR of the Ni3(HITP)2 monolayer. The calculated results uncover that, in addition to the traditional NiN catalytic site, the H atoms directly bonded to the N atoms can also act as the active site for ORR, with the activity even higher than that of NiN moiety. The relative energy diagrams show that the favorable ORR pathway on all possible active sites is the two-electron reduction mechanism from O2 to H2O2, which is well consistent with the experimental observations. Furthermore, the first-principles molecular dynamics simulations show that Ni3(HITP)2 also presents excellent thermodynamic stability.

Publisher URL: www.sciencedirect.com/science

DOI: S1388248117302114

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.