3 years ago

Hydrogen Evolution Reaction Catalyzed by Transition-Metal Nitrides

Hydrogen Evolution Reaction Catalyzed by Transition-Metal Nitrides
Egill Skúlason, Younes Abghoui
Density functional theory (DFT) calculations are used in this study to screen for stable and active catalyst material among transition-metal nitrides (TMNs) for catalyzing the hydrogen evolution reaction (HER). Previously, we have predicted with DFT calculations that some TMNs form ammonia under electrochemical conditions, while others become poisoned or react to give ammonia and its parental metal. The TMNs of Sc, Ti, Y, Hf, Ta, and Mo, however, become fully covered with H adatoms without forming any ammonia. These TMNs are investigated further here, where we focus on the (100) facet of the rocksalt structure. We calculate the H coverage as a function of the applied potential. Activation energies of H2 formation via the Tafel reaction are also calculated at varying applied potentials. The results nominate a few nitrides (TaN, HfN, MoN, and ScN) capable of catalyzing HER at low overpotentials of −0.09 to −0.34 V vs a reversible hydrogen electrode, with the activation energies of the Tafel reaction being found relatively similar to those reported on Pt(111).

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b06811

DOI: 10.1021/acs.jpcc.7b06811

You might also like
Never Miss Important Research

Researcher is an app designed by academics, for academics. Create a personalised feed in two minutes.
Choose from over 15,000 academics journals covering ten research areas then let Researcher deliver you papers tailored to your interests each day.

  • 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.