ChemElectroChem
ChemElectroChem
5 years ago

Understanding the Oxygen Evolution Reaction on a Two-Dimensional NiO2 Catalyst

Understanding the Oxygen Evolution Reaction on a Two-Dimensional NiO2 Catalyst
Maytal Caspary Toroker, Jeremie Zaffran
Solar water splitting is a promising technology to store energy in chemicals but the technology suffers from a lack of efficient catalysts. Nickel oxyhydroxide (NiOOH) is an outstanding catalyst for the oxygen evolution reaction (OER). NiOOH is composed of partially hydrogenated nickel oxide (NiO2) two-dimensional (2D) sheets that are stacked together. Owing to recent advancements in fabrication it is possible to isolate a single layer of the material. Such 2D catalytic systems are extremely promising, especially due to the wider exposed surface. However their reactivity is not completely understood, and density functional theory (DFT) is an appropriate tool to address that issue. In the current paper we use DFT to model several OER mechanisms. We show that the catalytic activity of these 2D materials is not limited to the defect sites and to the edges, as usually assumed, but rather many reaction centers are available on the NiO2 surface itself. In addition, we will provide evidence for the inhibiting effect of hydrogen ad-atoms on such layers, thus supporting the necessity of operating in highly basic conditions. The new insights that we are providing here on NiO2 reactivity, and the detailed understanding of the surface mechanisms regarding OER processes, will be key for further developments of 2D tailored catalysts. Indeed, as a main outcome of our work, NiO2 sheets are found to be significantly more reactive than bulk NiOOH itself. More than a nickel: Density functional theory is employed to model the mechanisms of several oxygen-evolution reactions. It is found that the catalytic activity of NiOOH (composed of partially hydrogenated NiO2 2D sheets) is not limited to the defect sites and the edges, as usually assumed, but that many reaction centers are available on the NiO2 surface itself.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/celc.201700445

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.