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ScienceAsia 50 (2024): 1-11 |doi: 10.2306/scienceasia1513-1874.2024.029

Theoretical calculations for modeling carbon-carbon coupling reactions on copper surface: A comprehensive review

Klichchupong Dabsamut, Kaito Takahashi*

ABSTRACT:     Converting CO2 to valuable chemicals at ambient conditions has been a topic of great interest due to the large impact of CO2 on global warming. Electrochemical CO2 reduction reaction (CRR) has been considered an effective method to produce valuable products at ambient conditions. Recently, there has been a special focus toward C2+ products, such as C2H4 , C2H5OH, or C3H7OH, which have higher energy densities and large applications in chemical industries. Copper surfaces, especially those derived from its oxidized variant, have been experimentally found to be selective for C2 products. In this mini-review, we delve into the recent advances in theoretical calculations for molecular level understanding of the key step of C2 production, the carbon-carbon (CC) coupling reaction. We discuss various methods that have been developed to model the complex electrode surface, including the change in electrode potential, the effect of electrolytes, and intertwining reaction intermediates. We also present a detailed evaluation concerning the errors induced by the different approximations and the importance of solvation and asymmetric reaction environments for CC coupling. Lastly, we summarize with an outlook and possible future research direction, such as simulating experimental observables for vibrational and X-ray absorption spectra at electrode working conditions.

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a Institute of Atomic and Molecular Sciences, Academia Sinica, No 1, Sec 4 Roosevelt Road, Taipei 10617 Taiwan

* Corresponding author, E-mail: kt@gate.sinica.edu.tw

Received 25 Jan 2024, Accepted 0 0000