Title: Theoretical Insights into the Hydrogen Evolution Reaction on the Ni3N Electrocatalyst - data

Russell W. Cross, Sachin R. Rondiya and Nelson Y. Dzade (2021). Theoretical Insights into the Hydrogen Evolution Reaction on the Ni3N Electrocatalyst - data. Cardiff University. http://doi.org/10.17035/d.2021.0136161101

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: 2021

Coverage start date: 01/02/2020

Coverage end date: 04/06/2021

Data format: xlsx

Software Required: VESTA, XMGRACE

Estimated total storage size of dataset: Less than 100 megabytes

DOI : 10.17035/d.2021.0136161101

DOI URL: http://doi.org/10.17035/d.2021.0136161101

Related URL: https://sites.google.com/view/nelsondzade/research


Ni-based catalysts are attractive alternatives to noble metal electrocatalysts for the hydrogen evolution reaction (HER). Herein, we present a dispersion-corrected density functional theory (DFT-D3) insight into HER activity on the (111), (110), (001), and (100) surfaces of metallic nickel nitride (Ni3N). A combination of water and hydrogen adsorption was used to model the electrode interactions within the water splitting cell. Surface energies were used to characterise the stabilities of the Ni3N surfaces, along with adsorption energies to determine preferable sites for adsorbate interactions. The surface stability order was found to be (111) < (100) < (001) < (110), with calculated surface energies of 2.10, 2.27, 2.37, and 2.38 Jm−2, respectively. Water adsorption was found to be exothermic at all surfaces, and most favourable on the (111) surface, with Eads = −0.79 eV, followed closely by the (100), (110), and (001) surfaces at −0.66, −0.65, and −0.56 eV, respectively. The water splitting reaction was investigated at each surface to determine the rate-determining Volmer step and the activation energies (Ea) for alkaline HER, which has thus far not been studied in detail for Ni3N. The Ea values for water splitting on the Ni3N surfaces were predicted in the order (001) < (111) < (110) < (100), which were 0.17, 0.73, 1.11, and 1.60 eV, respectively, overall showing the (001) surface to be most active for the Volmer step of water dissociation. Active hydrogen adsorption sites are also presented for acidic HER, evaluated through the ΔGH descriptor. The (110) surface was shown to have an extremely active Ni–N bridging site with ΔGH = −0.05 eV.

The data underpinning the research are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 6 datasheets, which are named after the figure numbers. Data for the optimized structures are available in CONTCAR format of the VASP simulation program. The optimised structure of the bulk, clean surfaces, and adsorbate-surface systems are provided as VASP CONTCAR files, which can be viewed either by MS Office or WordPad and displayed using VESTA software. The projected density of states data consisting of two columns (energy (eV) vs DOS (arb. units) is also given, and can be plotted with any plotting software.

Research results based upon these data are published at hettp://doi.org/10.3390/catal11060716



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Last updated on 2021-25-06 at 15:15