3 years ago

NO oxidation catalyzed by Ir 4 -based nanoclusters: the role of alloying on the catalytic activity

S. Hosein Mousavipour, Nasim Hassani, Afshan Mohajeri


Owing to the catalytic performance of Ir4 cluster, proven in earlier experimental studies, we have investigated NO oxidation on the Ir4 by density functional theory calculations. The Langmuir–Hinshelwood (LH) mechanism is explored to gain insights into the fundamental mechanism for the reaction of NO and O2. The adsorption energies, reaction pathways, and reaction barriers are calculated systematically for square planar and tetrahedral geometries of Ir4 clusters. It is observed that the reaction profiles for NO oxidation on tetrahedral and square planar geometries of Ir4 are quasi-degenerate. From the point of view of the catalyst design, we have also studied the effect of alloying on the reactivity and catalytic behavior of the Ir4 cluster by introducing Ag, Cu, Co, and Rh atoms. We show that the calculated barriers for the reactions mediated by bimetallic clusters Ir3Ag, Ir3Cu, Ir3Co, and Ir3Rh are comparable with that catalyzed by monometallic Ir4 cluster, implying that the catalytic activity of Ir centers in the bimetallic clusters seems not to be dependent on its surroundings. Nonetheless, the formation of the second NO2 over the Ir3M clusters requires lower activation energy which may facilitate the catalyst recovery.

Publisher URL: https://link.springer.com/article/10.1007/s00214-017-2152-5

DOI: 10.1007/s00214-017-2152-5

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.