@conference {434,
	title = {A DFT-based determination of the mechanism of electrochemical reduction of CO$_{2}$ to CO by a cobalt-Schiff base catalyst},
	year = {2017},
	month = {8{\textendash}10 Nov 2017},
	pages = {P024},
	publisher = {9th Electronic Structure and Processes at Molecular-Based Interfaces Workshop},
	address = {National University of Singapore, Singapore},
	abstract = {<p><span style="color: $\#$222222; font-family: arial, sans-serif; font-size: 12.8px;">We perform density functional theory (DFT) based calculations to investigate the reduction of carbon dioxide CO<sub>2</sub> to carbon monixide CO using a cobalt-Schiff base catalyst, Co(salen). DFT calculated formation energies and reduction potentials showed that CO<sub>2</sub> is reduced to CO via a [Co(salen)-COOH] intermediate. The first step of the mechanism involves the reduction of electrically neutral [Co(salen)]\&nbsp;to [Co(salen)]<sup>-\&nbsp;</sup>anion, followed by an electrophilic addition of CO<sub>2</sub>. Furthermore, the sigma bond formed between cobalt metal center and\&nbsp;</span><span style="color: $\#$222222; font-family: arial, sans-serif; font-size: 12.8px;">CO</span><sub style="color: $\#$222222; font-family: arial, sans-serif;">2</sub><span style="color: $\#$222222; font-family: arial, sans-serif; font-size: 12.8px;">\&nbsp;involves a back-donation and partial charge transfer from cobalt to carbon. [Co(salen)-COOH] is further reduced to [Co(salen)-CO] and CO is released from the catalyst along with water H<sub>2</sub>O.</span></p>},
	author = {Meliton R. Chiong III and Francis N. C. Paraan}
}