Speaker
Mr
Meliton Chiong III
(Materials Science and Engineering Program, College of Science, University of the Philippines, Diliman, Quezon City, Philippines)
Description
Metal-organic complexes, such as metal-porphyrins, can function as homogeneous catalysts for electrochemical reduction. In this work we present ab initio electronic structure calculations for a reaction involving carbon dioxide and salcomine, a coordination complex consisting of a salen ligand and a cobalt (II) atom. Changes to the binding energy due to substitutions on the phenyl ring by different functional groups are also studied. Cases where a shrinking HOMO-LUMO gap decreases the overpotential and increases the catalytic efficiency of the complex are analyzed. This study provides a theoretical basis for possible salen complex candidates as electrocatalyst for the reduction of carbon dioxide.
Primary author
Mr
Meliton Chiong III
(Materials Science and Engineering Program, College of Science, University of the Philippines, Diliman, Quezon City, Philippines)
Co-author
Dr
Francis Paraan
(National Institute of Physics, University of the Philippines, Diliman, Quezon City, Philippines)
