In this study, we looked at the hydrogen evolution reaction on Mg-, Mo-, Fe-, Co-, V-, and Cu-doped Ni3P2 and Ni3P2 + P terminated Ni2P surfaces. The DFT calculated hydrogen adsorption free energy was employed as a predictor of the materials' catalytic HER activity. Our results indicate that doping can substantially improve the catalytic activity of the Ni3P2 terminated surface. In contrast, the Ni3P2 + P terminated one seems to be catalytically active irrespective of the type of doping, including in the absence of doping. Based on our doping energy and adsorption free energy calculations, the most promising dopants are iron and cobalt, whereas copper is less likely to function well as a doping element.
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Reaction modelling of hydrogen evolution on nickel phosphide catalysts: density functional investigation.
Phys Chem Chem Phys
October 2024
Department of Physics, Norwegian University of Science and Technology, NO-7491 Trondheim, Norway.
Article Synopsis
- Nickel phosphides (NiP) are effective catalysts for the hydrogen evolution reaction (HER) in acidic conditions, with this study focusing on the different pathways of HER using density functional theory (DFT).
- The research compares the pristine NiP surface, which prefers a Volmer-Volmer-Tafel (VVT) pathway, to the reconstructed NiP + 4P surface that favors a Volmer-Heyrovsky (VH) pathway, revealing specific activation energies for both.
- Key insights include the critical role of nickel atoms in hydrogen production and the significance of surface reconstruction and solvation effects in enhancing HER catalytic performance, suggesting that modifying Ni sites could improve catalyst design.
Hydrogen adsorption trends on two metal-doped NiP surfaces for optimal catalyst design.
Phys Chem Chem Phys
May 2021
Department of Chemistry and Materials Science, Aalto University, P.O. Box 16100, FI-00076 Aalto, Finland.
In this study, we looked at the hydrogen evolution reaction on the doubly doped Ni3P2 terminated Ni2P surface. Two Ni atoms in the first three layers of the Ni2P surface model were exchanged with two transition metal atoms. We limited our investigation to combinations of Al, Co, and Fe based on their individual effectiveness as Ni2P dopants in our previous computational studies.
View Article and Find Full Text PDFHydrogen adsorption trends on various metal-doped NiP surfaces for optimal catalyst design.
Phys Chem Chem Phys
December 2018
Department of Chemistry and Materials Science, Aalto University, P.O. Box 16100, FI-00076 Aalto, Finland.
In this study, we looked at the hydrogen evolution reaction on Mg-, Mo-, Fe-, Co-, V-, and Cu-doped Ni3P2 and Ni3P2 + P terminated Ni2P surfaces. The DFT calculated hydrogen adsorption free energy was employed as a predictor of the materials' catalytic HER activity. Our results indicate that doping can substantially improve the catalytic activity of the Ni3P2 terminated surface.
View Article and Find Full Text PDFChemical Pressure-Driven Enhancement of the Hydrogen Evolving Activity of NiP from Nonmetal Surface Doping Interpreted via Machine Learning.
J Am Chem Soc
April 2018
Department of Chemistry , University of Pennsylvania, Philadelphia , Pennsylvania 19104-6323 , United States.
The activity of NiP catalysts for the hydrogen evolution reaction (HER) is currently limited by strong H adsorption at the Ni-hollow site. We investigate the effect of surface nonmetal doping on the HER activity of the NiP termination of NiP(0001), which is stable at modest electrochemical conditions. Using density functional theory (DFT) calculations, we find that both 2 p nonmetals and heavier chalcogens provide nearly thermoneutral H adsorption at moderate surface doping concentrations.
View Article and Find Full Text PDFScanning tunneling microscopy and photoemission electron microscopy studies on single crystal Ni2P surfaces.
J Nanosci Nanotechnol
January 2009
Catalysis Research Center and Department of Quantum Science and Technology, Hokkaido University, Kita 21-10 Sapporo, 001-0021, Japan.
The surface structures of nickel phosphide (Ni2P) single crystals were studied by scanning tunneling microscopy (STM) and photoemission electron microscopy (PEEM). Atomically resolved 1 x 1 images of the Ni2P(0001) and (1010) surfaces are successfully obtained with STM, whose respective dimensions of (0.59 nm x 0.
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