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O: Fachverband Oberflächenphysik

O 96: Solid-Liquid Interfaces IV: Reactions and Electrochemistry

O 96.3: Talk

Thursday, March 21, 2024, 15:30–15:45, TC 006

The mechanism of electrochemical CO₂ reduction to post CO and C₂₊ products over single atom catalysts — Reza Khakpour¹, Kaveh Farshadfar¹, Kari Laasonen¹, and •Michael Busch^2,3 — ¹Aalto University, Esbo, Finland — ²Luleå University of Technology, Luleå, Sweden — ³Wallenberg Initiative Materials Science for Sustainability (WISE), Luleå, Sweden

Electrochemical reduction of CO₂ to CO or post CO products is of central importance for energy storage and conversion. A promising class of catalysts for CO₂ reduction are single atom catalysts (SACs) which consist of a single metal atom embedded into graphene. These materials are generally believed to only form C₁ compounds. However, recent experiments indicate, that methane together with minor amounts of products with 2 or more carbon atoms are formed over Fe phthalocyanine complexes, which are structurally similar to classical SACs.[1]

In this contributions we will explore the reaction routes from CO₂ to methane and C₂₊ compounds using density functional theory (DFT) computations [2]. Our results indicate, that the selectivity between different products mainly depends on activation barriers and is strongly influenced by the CO and proton concentration close to the electrode.

[1] S.-T. Dong, C. Xu, B. Lassalle-Kaiser Chem. Sci. 14 (2023) 550.

[2] R. Khakpour, K. Farshadfar, M. Busch et al. submitted.

Keywords: electrocatalysis; CO2 reduction; density functional theory; reaction mechanisms; homogeneous catalysis