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

Authors

  • Meliton R. Chiong III ⋅ PH Materials Science and Engineering Program, University of the Philippines Diliman
  • Francis N. C. Paraan ⋅ PH 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)-CO2] 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.

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Issue

Article ID

SPP-2018-PA-27

Section

Poster Session A (Materials Science, Instrumentation, and Photonics)

Published

2018-05-28

How to Cite

[1]
MR Chiong and FNC 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://proceedings.spp-online.org/article/view/SPP-2018-PA-27.