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

Martin H. Hansen; Lucas-Alexandre Stern; Ligang Feng; Jan Rossmeisl; Xile Hu

doi:10.1039/C5CP01065A

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

Martin H. Hansen,^ab Lucas-Alexandre Stern,^b Ligang Feng,

^b Jan Rossmeisl*^a and Xile Hu*^b

Author affiliations

* Corresponding authors

^a Department of Physics, Technical University of Denmark, Fysikvej, Building 307, Office 242 DK-2800 Kgs, Lyngby, Denmark
E-mail: Jan.Rossmeisl@fysik.dtu.dk

^b Laboratory of Inorganic Synthesis and Catalysis, Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne (EPFL), ISIC-LSCI, BCH 3305, 1015 Lausanne, Switzerland
E-mail: xile.hu@epfl.ch

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), (20), (11 [2 with combining macron] 0), (111) 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.

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Article information

DOI: https://doi.org/10.1039/C5CP01065A
Article type: Paper
Submitted: 20 Feb 2015
Accepted: 16 Mar 2015
First published: 27 Mar 2015
This article is Open Access

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

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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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