Computational studies of ionic liquids as co-catalyst for CO 2 electrochemical reduction to produce syngas using COSMO-RS

• Published in: E3S web of conferences 2021, Vol.287, p.2016
• Main Authors: Mohammed, Sulafa Abdalmageed Saadaldeen, Yahya, Wan Zaireen Nisa, Bustam, Mohamad Azmi
• Format: Article
• Language: English
• ISSN: 2267-1242; 2267-1242
• DOI: 10.1051/e3sconf/202128702016

Transforming carbon dioxide (CO 2 ) into value-added products through electrochemical reduction reaction (CO 2 ERR) is a promising technique due to its potential advantages using renewable energy. The main challenge is to find a stable catalytic system that could minimize the reaction overpotential with high faradaic efficiency and high current density. Ionic liquids (ILs) as electrolyte in CO 2 ERR have attracted attention due to the advantages of their unique properties in enhancing catalytic efficiency. For better performance, a systematic understanding of the role of ILs as electrocatalyst is needed. Therefore, this paper aims to correlate the performance of ILs as co-catalyst in (CO 2 ERR) with the lowest unoccupied molecular orbital (LUMO) energy level and the interaction energy as predicted by quantum chemical calculation using Conductor like Screening Model for Real Solvents (COSMO-RS) and Turbomole. The results show strong linearity (R 2 =0.98) between hydrogen bond energy (HB) and LUMO values. It is demonstrated that as HB increases, the LUMO value decreases, and the catalytic activity for CO 2 ERR also increases. This result allows further understanding on the correlation between the molecular structure and the catalytic activity for CO 2 ERR. It can serve as a priori prediction to aid in the design of new effective catalysts.