2D Ni₂P/N-doped graphene heterostructure as a Novel electrocatalyst for hydrogen evolution reaction: A computational...

Area of Science:

• Materials Science
• Catalysis
• Computational Chemistry

Background:

• Designing efficient electrocatalysts requires understanding the relationship between electronic structure and catalytic activity.
• Nickel phosphide (Ni₂P) is a potent catalyst for the hydrogen evolution reaction (HER).

Purpose of the Study:

• To develop and analyze Ni₂P and carbon-based heterostructures for improved HER performance.
• To investigate the electronic structural properties influencing catalytic activity in these heterostructures.

Main Methods:

• Density Functional Theory (DFT) calculations were employed to analyze various Ni₂P and carbon-based heterostructures.
• Calculated properties include binding energies, projected density of states (PDOS), band structure, charge density difference, charge transfer, Hirshfeld charge analysis, and minimum-energy path (MEP) for HER.

Main Results:

• Coupling energies of hybrid systems correlated with charge transfer magnitudes.
• PDOS, band structures, and charge analysis revealed key factors for water-splitting, including nitrogen's electronegativity and Fermi level shifts.
• Ni₂P/N-doped graphene heterostructures showed a significant reduction in the HER energy barrier compared to pristine Ni₂P.

Conclusions:

• N-doping in graphene layers of Ni₂P/N-doped graphene heterostructures enhances catalytic activity for HER.
• The electronic structure modifications, particularly Fermi level shifts and charge transfer, are crucial for optimizing electrocatalyst performance.