Computational study of CO2 reduction reaction with a molecular manganese complex generating acetic acid

Vol 2, 2023 - 165229
Oral
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Abstract

Theoretical calculations of CO2 electroreduction to form acetic acid, using a manganese homogeneous complex with corrole ligand.
The reaction's complete pathway was designed using quantum chemistry calculations, on the Gaussian 16 software.
A carbon-carbon bond is formed between two gaseous CO2 molecules.

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Institutions
  • 1 Universidade de São Paulo
Track
  • Homogeneous/Heterogeneous Catalysis
Keywords
Electrocatalysis; homogeneous catalysis; Utilização de CO2; carbon dioxide