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Article

Theoretical Insights into the Hydrogen Evolution Reaction on the Ni3N Electrocatalyst

School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
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Author to whom correspondence should be addressed.
Academic Editor: Oleg Vladislavovich Levin
Catalysts 2021, 11(6), 716; https://doi.org/10.3390/catal11060716
Received: 14 May 2021 / Revised: 2 June 2021 / Accepted: 5 June 2021 / Published: 8 June 2021
(This article belongs to the Special Issue Catalysts in Energy Applications)
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. View Full-Text
Keywords: hydrogen evolution reaction (HER); nickel nitride (Ni3N); water splitting; density functional theory (DFT) hydrogen evolution reaction (HER); nickel nitride (Ni3N); water splitting; density functional theory (DFT)
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MDPI and ACS Style

Cross, R.W.; Rondiya, S.R.; Dzade, N.Y. Theoretical Insights into the Hydrogen Evolution Reaction on the Ni3N Electrocatalyst. Catalysts 2021, 11, 716. https://doi.org/10.3390/catal11060716

AMA Style

Cross RW, Rondiya SR, Dzade NY. Theoretical Insights into the Hydrogen Evolution Reaction on the Ni3N Electrocatalyst. Catalysts. 2021; 11(6):716. https://doi.org/10.3390/catal11060716

Chicago/Turabian Style

Cross, Russell W., Sachin R. Rondiya, and Nelson Y. Dzade 2021. "Theoretical Insights into the Hydrogen Evolution Reaction on the Ni3N Electrocatalyst" Catalysts 11, no. 6: 716. https://doi.org/10.3390/catal11060716

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