Density functional theory-based determination of the mechanism of electrochemical reduction of CO2 to CO by Co(salen) complex

  • Meliton Chiong, III Materials Science and Engineering Program, University of the Philippines Diliman
  • Francis N. C. Paraan National Institute of Physics, University of the Philippines Diliman

Abstract

We examine a possible mechanism for the electrochemical reduction of carbon dioxide to carbon monoxide with cobalt salen complex, Co(salen), as the catalyst. Density functional theory was used to calculate the ground state energies and reaction energies of possible reaction intermediates. The results indicate that the reduction from [Co(salen)-CO$_2$]- to Co(salen)-CO proceeds via a Co(salen)-COOH intermediate through a proton transfer and a subsequent concerted proton-electron transfer that releases one molecule of water. The catalyst is then regenerated after carbon monoxide dissociates from the complex.

Published
2018-05-28
How to Cite
[1]
M. Chiong and F. Paraan. Density functional theory-based determination of the mechanism of electrochemical reduction of CO2 to CO by Co(salen) complex, Proceedings of the Samahang Pisika ng Pilipinas 36, SPP-2018-PA-27 (2018). URL: https://paperview.spp-online.org/proceedings/article/view/SPP-2018-PA-27.
Section
Poster Session A (Materials Science, Instrumentation, and Photonics)