Title: First-Principles Mechanistic Insights into the Hydrogen Evolution Reaction on Ni2P Electrocatalyst in Alkaline Medium

Cross RW, Dzade NY (2020). First-Principles Mechanistic Insights into the Hydrogen Evolution Reaction on Ni2P Electrocatalyst in Alkaline Medium. Cardiff University. http://doi.org/10.17035/d.2020.0102983129

Access Rights: Data is provided under a Creative Commons Attribution (CC BY 4.0) licence

Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Cardiff University Dataset Creators

Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2020

Coverage start date: 01/11/2018

Coverage end date: 03/02/2020

Data format: .xlsx

Estimated total storage size of dataset: Less than 100 megabytes

DOI : 10.17035/d.2020.0102983129

DOI URL: http://doi.org/10.17035/d.2020.0102983129


Nickel phosphide (Ni2P) is a promising material for the electrocatalytic generation of hydrogen from water. Here, we present a chemical picture of the fundamental mechanism of Volmer–Tafel steps in hydrogen evolution reaction (HER) activity under alkaline conditions at the (0001) and (10-10) surfaces of Ni2P using dispersion-corrected density functional theory calculations. Two terminations of each surface (Ni3P2- and Ni3P-terminated (0001); and Ni2P- and NiP-terminated (10-10)), which have been shown to coexist in Ni2P samples depending on the experimental conditions, were studied. Water adsorption on the different terminations of the Ni2P (0001) and (10-10) surfaces is shown to be exothermic (binding energy in the range of 0.33−0.68 eV) and characterized by negligible charge transfer to/from the catalyst surface (0.01−0.04 e). The activation energy barriers for the dissociation of water on each termination of the Ni2P (0001) and (10-10) surfaces are determined. The Gibbs free energy of hydrogen adsorption (ΔGH*) at different surface sites is also predicted.

The density functional theory (DFT) theoretical simulation datasets are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 8 datasheets which gives information about the bulk-Ni2P structure; DOS of Ni2P; H2O molecular and dissociative adsorption structures adsorption (0001) and (10-10) surfaces; and the transition state structures for H2O dissociation. Data for the optimized structures are available in CONTCAR format of the VASP simulation program. The CONTCAR files consist of lattice parameter and atomic positions and can be viewed either by MS Office or WordPad. The density of states (DOS) data are in 2 columns: first column been the Energy (eV) and second column been the intensity of the DOS (arb. units). This DOS data can be plotted using any plotting software, e.g., xmgrace, excel.

Research results based upon these data are published at https://doi.org/10.3390/catal10030307

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Last updated on 2020-26-06 at 14:34