Widely available active sites on Ni2P for electrochemical hydrogen evolution - insights from first principles calculations

Martin Hangaard Hansen, Lucas-Alexandre Stern, Ligang Feng, Jan Rossmeisl, Xile Hu

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Abstract

We present insights into the mechanism and the active site for hydrogen evolution on nickel phosphide (Ni2P). Ni2P was recently discovered to be a very active non-precious hydrogen evolution catalyst. Current literature attributes the activity of Ni2P to a particular site on the (0001) facet. In the present study, using Density Functional Theory (DFT) calculations, we show that several widely available low index crystal facets on Ni2P have better properties for a high catalytic activity. DFT calculations were used to identify moderately bonding nickel bridge sites and nickel hollow sites for hydrogen adsorption and to calculate barriers for the Tafel pathway. The investigated surfaces in this study were the (10 (1) over bar0), ((1) over bar(1) over bar 20), (11 (2) over bar0), (11 (2) over bar1) and (0001) facets of the hexagonal Ni2P crystal. In addition to the DFT results, we present experiments on Ni2P nanowires growing along the <0001 > direction, which are shown as efficient hydrogen evolution catalysts. The experimental results add these nanowires to a variety of different morphologies of Ni2P, which are all active for HER.
Original languageEnglish
JournalPhysical Chemistry Chemical Physics
Volume17
Issue number16
Pages (from-to)10823-10829
Number of pages7
ISSN1463-9076
DOIs
Publication statusPublished - 2015

Bibliographical note

This article is published Open Access as part of the RSC's Gold for Gold initiative, licensed under a Creative Commons Attribution 3.0 Unported Licence.

Keywords

  • CHEMISTRY,
  • PHYSICS,
  • FUNCTIONAL THEORY CALCULATIONS
  • NICKEL PHOSPHIDE
  • EDGE SITES
  • SURFACE
  • ADSORPTION
  • CATALYSTS
  • EFFICIENT
  • MOS2
  • ELECTROCATALYST
  • NANOPARTICLES

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