Water dissociation and COOH formation on Fe modified Cu(100) surface: A density functional theory study

Area of Science:

• Surface Science
• Catalysis
• Computational Chemistry

Background:

• Sustainable hydrogen production is crucial for a clean energy future.
• Water splitting is a key process for generating hydrogen.
• Investigating catalytic surfaces is essential for optimizing these reactions.

Purpose of the Study:

• To investigate the adsorption and dissociation of water (H2O) on Fe-modified Cu(100) surfaces.
• To explore the subsequent reactions of dissociated water constituents with carbon dioxide (CO2) and carbon monoxide (CO).
• To determine the feasibility and energetics of these surface reactions using computational methods.

Main Methods:

• Density Functional Theory (DFT) calculations at the GGA-PW91 level were employed.
• Simulations focused on Fe-modified Cu(100) surfaces, specifically Fe2-Cu(100).
• Adsorption energies and activation barriers for key reaction steps were computed.

Main Results:

• Favorable adsorption of H2O on Fe sites (Eads = -1.73 eV) was observed.
• Water splitting occurred with a low activation energy of 0.65 eV, indicating a feasible pathway for hydrogen evolution.
• Reactions involving CO2 and CO on the surface were analyzed, with specific pathways for COOH formation identified.

Conclusions:

• Fe-modified Cu(100) surfaces show significant promise for efficient water splitting and hydrogen production.
• The catalytic system facilitates the consumption of CO2 and CO, leading to the formation of useful products.
• This study highlights a viable route for integrated hydrogen production and carbon utilization.