Quantum 2025 – wissenschaftliches Programm

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FRI: Friday Contributed Sessions

FRI 2: Many-Body Quantum Dynamics III

FRI 2.6: Vortrag

Freitag, 12. September 2025, 12:00–12:15, ZHG002

Role of many-body electronic structure effects on carbon monoxide surface distribution and dynamics on copper — •Seungchang Han and Stefan Ringe — Korea University, Seoul, Republic of Korea

Electrochemical CO2 reduction offers a promising and sustainable approach to producing valuable chemicals and fuels. Copper (Cu) stands out as the sole catalyst capable of yielding substantial quantities of higher reduced products such as ethylene, ethanol, and methane. The complex nature of the active site environment, including facet, site, and coverage dependencies of the central carbon monoxide (CO) intermediate, is known to influence product selectivity significantly. To investigate these adsorption phenomena and their energetic profiles, studies often use the Perdew-Burke-Ernzerhof (PBE) functional based on the generalized gradient approximation (GGA). Although widely used, this approach relies on error compensation, which can limit its applicability to systems for which the error is unknown. It also leads to an inconsistent prediction of adsorption trends across different surface facets and adsorption sites. Applying many-body corrections based on the random phase approximation (RPA) has been shown to improve the prediction of facet- and site-dependent stability significantly. In this study, we investigate the initial relationships between facet and site dependencies that affect adsorption energies, incorporating results derived from the RPA. Additionally, we elucidate coverage-dependent adsorption energy trends to deepen understanding of surface interactions.

Keywords: Electrochemical CO2 reduction reaction; Adsorption energy; Density functional theory; Random phase approximation; Surface chemistry