Regensburg 2025 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 27: Solid-Liquid Interfaces: Reactions and Electrochemistry I

O 27.2: Vortrag

Dienstag, 18. März 2025, 10:45–11:00, H4

Small change huge effect – Tuning CO2 reduction to Formaldehyde — •Michael Busch — Luleå University of Technology, Luleå, Sweden

CO₂ reduction is a central technology for energy conversion and as access route to basic feedstock for the chemical industry. Unfortunately, its potential is still hindered by high overpotentials and low selectivity towards post-CO products. So far, post-CO products can only be accessed reliably either through Cu catalysts or selected single atom catalysts like metal phthalocyanines. Recent experiments indicate, that Co phthalocyanine is even able to form formaldehyde in good yields.[1]

Building on these experiments, we will explore the underlying origin of this surprising finding using density functional theory (DFT) computations.[1,2] Our results indicate, that the pure Co phthalocyanine complex does not show any unexpected selectivity. However, upon adjusting potential and pH also the catalyst’s protonation state is changed. This minor change in turn shifts the selectivity towards formaldehyde. These surprising insights provide an important puzzle piece for the rational design of improved CO₂ reduction catalysts.

[1] A. Singh, M. Busch, M. Robert et al. J. Am. Chem. Soc. 146 (2024) 22129.

[2] R. Khakpour, K. Farshadfar, M. Busch et al. J. Phys. Chem. C. 128 (2024) 5867.

Keywords: CO2 reduction; Homogeneous catalysts; Post-CO products; Density functional theory; Reaction mechanisms