Issue 16, 2015

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

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 with combining macron]0), ([1 with combining macron][1 with combining macron]20), (11[2 with combining macron]0), (11[2 with combining macron]1) 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.

Graphical abstract: Widely available active sites on Ni2P for electrochemical hydrogen evolution – insights from first principles calculations

Supplementary files

Article information

Article type
Paper
Submitted
20 Feb 2015
Accepted
16 Mar 2015
First published
27 Mar 2015
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2015,17, 10823-10829

Author version available

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

M. H. Hansen, L. Stern, L. Feng, J. Rossmeisl and X. Hu, Phys. Chem. Chem. Phys., 2015, 17, 10823 DOI: 10.1039/C5CP01065A

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