Enhancing electrocatalysis for hydrogen production over CoP catalyst by strain: a density functional theory study

Area of Science:

• Materials Science
• Catalysis
• Computational Chemistry

Background:

• The hydrogen evolution reaction (HER) is crucial for clean energy production.
• Cobalt phosphide (CoP) is a promising non-precious metal catalyst for HER.
• Understanding catalyst surface properties is key to improving efficiency.

Purpose of the Study:

• To investigate the influence of strain on the facet-dependent performance of CoP catalysts for HER.
• To elucidate the atomic and electronic mechanisms underlying strain effects in CoP HER catalysis.

Main Methods:

• Density Functional Theory (DFT) calculations were employed.
• Analysis of atomic and electronic structure changes under strain.
• Evaluation of hydrogen adsorption and reaction energetics on different CoP facets.

Main Results:

• Strain effects on CoP HER catalysis are dependent on surface facet and hydrogen coverage.
• Tensile strain generally promotes HER on the CoP (111) surface across all hydrogen coverages.
• A moderate tensile strain of approximately 3% optimizes HER performance on the CoP (101) surface.

Conclusions:

• Both atomic and electronic contributions are essential for understanding strain effects in CoP HER catalysis.
• Facet engineering through strain application offers a viable strategy to enhance CoP catalytic activity for hydrogen production.
• The CoP (101) facet shows tunable high performance under specific tensile strain conditions.