Computational studies of ionic liquids as co-catalyst for CO2 electrochemical reduction to produce syngas using COSMO-RS

Transforming carbon dioxide (CO2) into value-added products through electrochemical reduction reaction (CO2ERR) 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...

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Bibliographic Details
Published inE3S Web of Conferences Vol. 287; p. 02016
Main Authors Sulafa Abdalmageed Saadaldeen Mohammed, Wan Zaireen Nisa Yahya, Bustam, Mohamad Azmi
Format Conference Proceeding Journal Article
LanguageEnglish
Published Les Ulis EDP Sciences 01.01.2021
Subjects
Bond energy
Carbon dioxide
Catalysts
Catalytic activity
Chemical reduction
co2 electrochemical reduction
Computer applications
Conductors
cosmo-rs
Electrocatalysts
Electrochemistry
Energy
Energy levels
Hydrogen bonds
Hydrogen-based energy
ionic liquid
Ionic liquids
Ions
Molecular orbitals
Molecular structure
Quantum chemistry
Renewable energy
Synthesis gas
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Summary:Transforming carbon dioxide (CO2) into value-added products through electrochemical reduction reaction (CO2ERR) 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 CO2ERR 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 (CO2ERR) 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 (R2=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 CO2ERR also increases. This result allows further understanding on the correlation between the molecular structure and the catalytic activity for CO2ERR. It can serve as a priori prediction to aid in the design of new effective catalysts.
ISSN:2555-0403
2267-1242
DOI:10.1051/e3sconf/202128702016