MR Chiong III & FNC Paraan. A DFT-based determination of the mechanism of electrochemical reduction of CO₂ to CO by a cobalt-Schiff base catalyst, presented at 9th Electronic Structure and Processes at Molecular-Based Interfaces Workshop, P024 (National University of Singapore, Singapore, 2017).
Abstract
We perform density functional theory (DFT) based calculations to investigate the reduction of carbon dioxide CO2 to carbon monixide CO using a cobalt-Schiff base catalyst, Co(salen). DFT calculated formation energies and reduction potentials showed that CO2 is reduced to CO via a [Co(salen)-COOH] intermediate. The first step of the mechanism involves the reduction of electrically neutral [Co(salen)] to [Co(salen)]− anion, followed by an electrophilic addition of CO2.
Conference
9th Electronic Structure and Processes at Molecular-Based Interfaces Workshop
Conference Location
National University of Singapore, Singapore
Conference Date
8–10 Nov 2017